Highlights of Computational Physics (DCOMP) Talks @ APS 2024 March Meeting
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. To help the community quickly catch up on the work presented in this conference, Paper Digest Team processed all accepted work, and generated one highlight sentence (typically the main topic) for each. Readers are encouraged to read these machine generated highlights to quickly get the main idea of each piece of work.
Interested users can choose to read all APS-2024 presentations in our digest console, which supports more features.
To search for work presented at APS-2024 on a specific topic, please make use of the search by venue (APS-2024) service. To summarize the latest research published at APS-2024 on a specific topic, you can utilize the review by venue (APS-2024) service. To synthesizes the findings from APS 2024 into comprehensive reports, give a try to APS-2024 Research. If you are interested in browsing presentations by author, we have a comprehensive list of all APS-2024 authors & their presentations.
This curated list is created by the Paper Digest Team. Experience the cutting-edge capabilities of Paper Digest, an innovative AI-powered research platform that gets you the personalized and comprehensive updates on the latest research in your field. It also empowers you to read articles, write articles, get answers, conduct literature reviews and generate research reports.
Experience the full potential of our services today!
TABLE 1: Highlights of Computational Physics (DCOMP) Talks @ APS 2024 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | Combined First-principles and Experimental Investigations of Nearest Neighbor Defect Complexes in Monolayer Tungsten Disulfide Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We focus on two most common point defects in monolayer tungsten disulfide (WS2): sulfur vacancy and carbon radical substitution on the sulfur site. |
Weiru Chen ; Yihuang Xiong ; John Thomas ; Archana Raja ; Alexander Weber-Bargioni ; Geoffroy Hautier; |
| 2 | Imaging Single-molecule-resolved Mass Transport Via Electromigration at The Surface of Graphene Field-effect Transistors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We observe a strong resonance effect in the magnitude of electromigration when the device Fermi level is tuned into energy alignment with molecular orbitals. |
Hsin-Zon Tsai ; Franklin Liou ; Simão João ; Young Woo Choi ; Yiming Yang ; Andrew Aikawa ; Marvin Cohen ; Johannes Lischner ; Michael Crommie; |
| 3 | Doping-Induced Tuning of Ultrasharp Exciton Emission in NiPS3: Unveiling Sensitivity to Spin-Structure Interplay Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, NiPS 3 emitting a sharp photoluminescence (PL) peak at 1.476 eV, which is attributed to the spin-orbit entangled exciton (SO-X) state, has generated a lot of excitement recently. We examined Ni 1-xMn xPS 3 and NiPS 3-ySe y compounds to understand how changes in magnetic order affect this SO-X emission. |
Tai Trinh ; Rabindra Basnet ; Vigneshwaran Chandrasekaran ; Dinesh Upreti ; Rijan Karkee ; Michael Pettes ; Andrew Jones ; Jin Hu ; Han Htoon; |
| 4 | Investigation Into The Electronic and Magnetic Properties of TiS2 with with Various Defects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study investigates the effects of intrinsic point defects within a 2D titanium disulfide (TiS 2) lattice on the electronic and magnetic properties. |
Jason Haraldsen ; Patrick Keeney ; Paula Coelho-Neto; |
| 5 | Computational Search for The Single-photon Emitters Among Local Defects in Two-dimensional SnS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For the stable defects, we applied the linear response GW and the Bethe-Salpeter equation (BSE) methods to obtain electronic structure and optical excitation spectra. |
Sergey Stolbov ; Marisol Alcantara Ortigoza; |
| 6 | The Deep-acceptor Nature of The Chalcogen Vacancies in 2D Transition-metal Dichalcogenides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report the results of hybrid density functional calculations for the chalcogen vacancy in a series of monolayer TMDs, correctly referencing the thermodynamic charge transition levels to the fundamental band gap (as opposed to the optical band gap). |
Shoaib Khalid ; Bharat Medasani ; John Lyons ; Darshana Wickramaratne ; Anderson Janotti; |
| 7 | Computational Insights of Defects in Layered Materials for Energy Sustainability Technologies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Major challenges to realizing low-dimensional material as memristors are identifying the optimal material in a sea of choices with favorable NVRS characteristics and the lack of a physical model for describing the switching mechanism. This talk will present our efforts in tackling these challenges- namely in searching for point defects that induce NVRS and in a case study of Au in MoS 2 on the physical origins of resistive switching. |
Wennie Wang; |
| 8 | Synthesis and Characterization of Defects in Two-Dimensional Transition Metal Dichalcogenides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will show our recent progress in the synthesis and characterization of CVD grown 2D semiconducting TMD devices with defects incorporated via metal substitution. |
Carlos Gonzalez ; Tianhui Zhu ; Samuel Mcnair ; Hem Prasad Bhusal ; Annette Asryan ; Takashi Taniguchi ; Kenji Watanabe ; Jairo Velasco Jr. ; Aiming Yan; |
| 9 | Imaging Dislocations in Topologically-Insulating Bi1-xSbx Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we explore the formation, propagation, and transport properties of dislocations in Bi 1-xSb x single crystals with x = 0.12. |
Sam Frisone ; Shriya Sinha ; Adrian Birge ; Dmitri Mihaliov ; Zecheng You ; Minjoo Lee ; Ctirad Uher ; Cagliyan Kurdak ; Rachel Goldman; |
| 10 | Transport Characterization of Bismuth Alloys with The Goal of Studying Dislocations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This project focuses on the electrical properties of Bi-Sb alloys with the goal of identifying transport through dislocations. |
Shriya Sinha ; Sam Frisone ; Zecheng You ; Dmitri Mihaliov ; Eric Chandler ; Rachel Goldman ; Ctirad Uher ; Cagliyan Kurdak; |
| 11 | Opportunities for Interdisciplinary Collaborations at The Mathematical Science Institutes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will give an overview over the Mathematical Science Research Institutes in the US that are supported by the National Science Foundation (NSF), and discuss the importance of the institutes to the culture in the mathematics community. |
Christian Ratsch; |
| 12 | Invited Talk: Danny PerezTitle: Automated Data-driven Upscaling of Transport Properties in Materials: The Results of A Multidisciplinary Collaboration Between Physics and Mathematics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present a large-scale data-driven approach to automatically obtain reduced-order models of defect evolution, transport coefficients, as well as effective continuum transport equations, from large number of short molecular dynamics (MD) simulations. |
Danny Perez; |
| 13 | Methods for Simulating Quantum Hardware Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present various strategies for simulating superconducting qubit systems. |
Kyungjoo Noh; |
| 14 | Physics and Number Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will survey the recent developments on understanding quantum modular forms in the context of physics. |
Miranda Cheng; |
| 15 | Multi-Disciplinary Collaborations Enabling Uncertainty Quantification for Climate Science Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This presentation will highlight activities within the Statistical and Applied Mathematical Sciences Institute (SAMSI) and the Institute for Mathematical and Statistical Innovation (IMSI) that fostered collaboration among multi-disciplinary teams to advance uncertainty quantification (UQ) for remote sensing of the climate system. |
Jonathan Hobbs; |
| 16 | Seeing Inside Detonating Explosives Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed a tabletop high-throughput shock experiment that uses laser-launched hypervelocity flyer plates (0-6 km/s) to generate shocks in tiny (microgram) samples of explosives while optical diagnostics with high time (ns) and space (micrometer) resolution measure velocities and temperatures while nanosecond video images shock interactions. In this talk I will briefly describe this shock microscope and give two examples. |
Dana Dlott; |
| 17 | Hot Spot Ignition and Growth in Shock-Induced RDX Through MD-informed Void Collapse Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The overall goal of this work is to establish material models to perform physically accurate simulations, to enhance understanding of hot spot formation in RDX and ultimately use continuum-scale hot spot data to inform macro-scale shock simulations. |
Jake Herrin; |
| 18 | Getting Continuum Hotspot Temperatures of Β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) in Agreement with Atomistics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we focus on material models for β-HMX in the context of continuum pore-collapse simulations, with molecular dynamics (MD) calculations as the benchmark. |
Chukwudubem Okafor ; Yen Nguyen ; Puhan Zhao ; Oishik Sen ; Catalin Picu ; Tommy Sewell ; H.S. Udaykumar; |
| 19 | Self-Similarity and The Importance of 3D Effects in The Formation of Explosive Hot Spots Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using large-scale quasi-2D MD simulations, we predict the features of hot spots formed in a crystalline molecular explosive on multi-micron computational domains. |
Matthew Kroonblawd ; Brad Steele ; Amitesh Maiti ; Brandon Zimmerman ; Joel Christenson ; Ryan Austin ; Laurence Fried; |
| 20 | Transfer-Learning for Rapid Predictions of CHNO Energetic Material Sensitivity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we introduce a transfer-learning approach for swiftly and accurately predicting the sensitivity of a general CHNO energetic material. |
Ranabir Saha ; prarthana parepalli ; Pradeep Kumar Seshadri ; Chao Wang ; Uday Kumar; |
| 21 | Interfacial Properties of Heterogeneous Energetic Materials: A Molecular Dynamics Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Interfacial properties and interactions between crystals and binders are thought to play a critical role in the initiation of high explosive (HE) formulations but are poorly understood. Using a model HE-binder system, we explore the physical properties of these interfaces through molecular dynamics (MD) simulations with a nonreactive force field. |
Ethan Holbrook ; Alejandro Strachan ; Matthew Kroonblawd ; H. Keo Springer; |
| 22 | Microscopic Mechanism of Nanoscale Shear Bands in An Energetic Molecular Crystal (α-RDX): A First-order Structural Phase Transition Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We predict the formation of similar nanoscale shear bands in RDX subjected to quasistatic isothermal uniaxial compression indicating a common mechanism of shear strain localization under both shock and quasistatic conditions. |
Sergei Izvekov ; Betsy Rice; |
| 23 | High Fidelity Mesoscale Simulations of Shock Initiation Through Flyer Impact on HMX Crystal – Binder Aggregates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a mesoscale computational framework that can perform interface-resolved reactive calculations of flyer-impact induced initiation of a plastic-bonded explosive (PBX) sample, with simulation conditions closely adhering to physical experiments. |
Shobhan Roy ; Pradeep Kumar Seshadri ; Chukwudubem Okafor ; H.S. Udaykumar; |
| 24 | High-order Methods for Simulations of Shocked Reactive Energetic Materials at All Scales Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Closure models for macro-scale sensitivity predictions are developed at the meso-scale, i.e., at the scale of the microstructure, where shock interactions with defects and interfaces are crucial. |
Pradeep Kumar Seshadri ; Chukwudubem Okafor ; H.S. Udaykumar; |
| 25 | Levering Physics-Informed Machine Learning for Improved Simulation and Analysis of Materials Under Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Elucidating atomistically-resolved insights on material evolution under extreme conditions is a historically challenging problem, particularly in cases where characteristic … |
Rebecca Lindsey ; Benjamin Laubach ; Yanjun Lyu ; Sorin Bastea; |
| 26 | Nanostructured Nacre-Inspired Composites: Unveiling Microballistic Impact Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we utilize all-atom molecular dynamics simulations to investigate the impact resistance characteristics of microstructures inspired by nacre. |
Param Singh; |
| 27 | Extreme Dynamic Tension Theory and Its Application in The Dynamic Necking Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, the nature of 2D extreme dynamic necking will be investigated using the 1D extreme tension theory with the use of a series MD (molecular dynamic) code simulation. |
Seokbin Lim ; Jett Emms; |
| 28 | Towards in Silico Design of Organic Photomechanical Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our approach combines crystal structure prediction, topochemical concepts, solid-state density functional theory, and corrections to overcome the limitations of widely-used density functionals. |
Gregory Beran; |
| 29 | Topology, Molecular Simulation, and Machine Learning As Routes to Predicting Structure and Phase Behavior in Molecular Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will show, by leveraging concepts from mathematics, specifically geometry and topology, and classical and quantum statistical mechanics in combination with techniques of molecular simulation, and machine learning, that new paradigms are emerging in our ability to predict molecular crystal structures and determine kinetics of polymorphic phase transformations and guest-molecule diffusion. |
Mark Tuckerman; |
| 30 | Structure Prediction and Discovery of Molecular Crystals with Enhanced Electronic Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We combine first principles simulations with machine learning (ML) and optimization algorithms to predict the structure of molecular crystals and discover molecular crystals with enhanced electronic and optical properties. |
Noa Marom; |
| 31 | Digital Chemistry in Action: Insights on Controlling Polymorphism at EMD Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using a blend of cheminformatics and advanced computational techniques like dispersion-corrected DFT, we efficiently identify polymorphs and solvate forms. |
Jan Brandenburg; |
| 32 | Multimer Embedding Methods: Molecular Crystals and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We assess the available computational approaches for the revised X23b benchmark set of molecular crystals using thermally-expanded structures which were calculated via the quasi-harmonic approximation. |
Adrian Daniel Boese ; Johannes Hoja ; Alexander List; |
| 33 | Dynamical Downfolding and Construction of Effective Hamiltonians for Correlated Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: al have developed a method of dynamical downfolding to map a large correlated problem onto a small (treatable) subspace [Romanova et al., npj Computational Materials 9 (1), 126, 2023]. |
Annabelle Canestraight ; Vojtech Vlcek; |
| 34 | Determinantal Quantum Monte Carlo Solver for Cluster Perturbation Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce determinantal quantum Monte Carlo (DQMC) as a solver for CPT. |
Edwin Huang ; Shuhan Ding ; Jiarui Liu ; Yao Wang; |
| 35 | Low-energy Effective Model for H4 Square Molecule Derived from Ab Initio Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We rigorously examine effective model Hamiltonians for the purely theoretical H 4 square molecule, using exact ab initio calculations as a data source. |
Sonali Joshi ; Lucas Wagner; |
| 36 | Equilibrium Quantum Impurity Problems Via Matrix Product State Encoding of The Retarded Action Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Overall, our study contributes to the development of efficient and accurate non-wavefunction-based tensor-network methods for quantum impurity problems. |
Benedikt Kloss ; Julian Thoenniss ; Michael Sonner ; Alessio Lerose ; Matthew Fishman ; Miles Stoudenmire ; Olivier Parcollet ; Antoine Georges ; Dmitry Abanin; |
| 37 | A Route to Systematically Improveable Effective Hamiltonians in Condensed Matter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present work on constructing a framework to allow for two main advances in the construction of effective Hamiltonians from first principles. |
Lucas Wagner; |
| 38 | Derivation of The Ghost Gutzwiller Approximation from Quantum Embedding Principles: The Ghost Density Matrix Embedding Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We outline the derivation of the Ghost Gutzwiller Approximation (gGA) from principles closely related to those in Density Matrix Embedding Theory (DMET). |
Nicola Lanata; |
| 39 | Capturing Long-Range Electron Correlation in Ab Initio Green’s Function Embedding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an ab initio interacting-bath dynamical embedding theory (ibDET) for accurate treatment of local and long-range electron interactions in periodic systems. |
Jiachen Li ; Tianyu Zhu; |
| 40 | Ab-initio Downfolding to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. |
Yueqing Chang ; Erik van Loon ; Kyle Eskridge ; Miguel Morales ; Cyrus Dreyer ; Andrew Millis ; Shiwei Zhang ; Tim Wehling ; Lucas Wagner ; Malte Roesner; |
| 41 | Inchworm Quasi Monte Carlo for Quantum Impurities Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The inchworm expansion is a promising approach to solving strongly correlated quantum impurity models due to its reduction of the sign problem in real and imaginary time. |
Hugo Strand ; Joseph Kleinheinz ; Igor Krivenko; |
| 42 | Low-scaling Algorithms for Many-body Electronic Structure and Downfolding for Quantum Embedding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will report our recent efforts on the low-scaling algorithms for many-body electronic structure and downfolding based on tensor hypercontraction (THC). |
Chia-Nan Yeh ; Miguel Morales; |
| 43 | The Significant Role of Interfaces in Potential Low Energy Nonvolatile Voltage Controlled Multiferroic Spintronic Transistors Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Here the influence of heteromolecular interfaces will be compared with interfaces with a magnetoelectric oxide and in each case the local magnetic moment plays a significant role. … |
Peter Dowben ; Christian Binek ; Jonathan Bird ; Ruihua Cheng; |
| 44 | Ultrafast Generation of Spin Polarization in An Organic / 2D Heterostructure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we show instead by time-, spin- and angle-resolved photoemission that the combination of C 60 and WSe 2, two diamagnetic materials, create a 2D heterostructure that upon ultrafast excitation generates transient spin polarization without the need for an external magnetic field or ferromagnets. |
Oliver Monti ; Sara Zachritz ; Benito Arnoldi ; Sebastian Hedwig ; Martin Aeschlimann ; Benjamin Stadtmueller; |
| 45 | A Computational Investigation of Spin Filtering Behavior in All-organic Radicals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We calculate bias-dependent charge transport across a variety of heteroatom substituted PLY radicals as well as the closed-shell molecule, naphthalene with -SH, -SMe and -BT anchoring groups using the non-equilibrium Green’s function technique in conjunction with density functional theory (NEGF-DFT). |
Kevin Batzinger ; Manuel Smeu; |
| 46 | Screened-Exchange Range-Separated Hybrid Functionals for Surfaces and Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a dielectric-dependent range separated hybrid functional, screened-exchange range-separated hybrid (SE-RSH) [1], for the investigation of heterogeneous materials. |
Jiawei Zhan ; Marco Govoni ; Giulia Galli; |
| 47 | Ab-initio Studies of Molecular Magnets for Quantum Information Science Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present our calculated ground- and excited-state electronic and magnetic properties of several molecular systems which passed proof of concept tests for quantum computing applications, such as Cr-based molecules, rare-earth-based molecules, and magnetic adatoms on an insulating substrate, by using ab-initio multireference methods including spin-orbit coupling and relativistic hyperfine coupling. |
Kyungwha Park; |
| 48 | To Be A Metal, or Not to Be? Distinguishing Semiconductors from Metals in High-throughput Kohn-Sham DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: In non-interacting theories (e.g., Kohn-Sham DFT), the bandgap is the energy that separates valence bands from conduction bands in semiconductors and insulators. In most … |
Flaviano dos Santos ; Nicola Marzari; |
| 49 | Dark Excitons and Dark Polaritons in Hybrid Perovskites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In my talk, I will discuss how exciton/exciton scattering within the manifold of dark (i.e., non-optical) states leads to tell-tale signatures in the non-linear optical response of low-dimensional semiconductors and polariton forming microcavity systems. |
Eric Bittner; |
| 50 | High-Entropy Oxides: Multifunctionality Enabled Through Chemical Disorder Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Entropy engineering offers access to a vast, unexplored materials discovery space by utilizing configurational entropy as a thermodynamic driver towards new multicomponent … |
Susan Sinnott ; Jacob Sivak ; Mary Kate Caucci ; Billy Yang ; Saeed Almishal ; Yueze Tan ; Sai Venkata Gayathri Ayyagari ; Christina Rost ; Nasim Alem ; Long-Qing Chen ; Ismaila Dabo ; Jon-Paul Maria; |
| 51 | High-entropy Alloy and Intermetallic Design By Super-Cell Random Approximates (SCRAPs) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Structural models of high-entropy alloys with specific short-range order were developed through a highly accelerated hybrid Cuckoo Search – an evolutionary algorithm that combines Levi flights for global searches with Monte Carlo for local searches [ Nat. |
Dhruv Raturi ; Prashant Singh ; Kirill Kovnir ; Duane D. Johnson; |
| 52 | Mixed Enthalpy-Entropy Descriptor Guided Discovery of 2D High-Entropy Chalcogenides for Energy Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, the MEED has been used to screen the materials space of 2D chalcogenides of metals (Hf, Nb, Mo, Ta, Ti, V, W, and Zr) in the 2H, 1T, and 1T’ phases, comprising four, five, and six principal metal elements. |
Dibyendu Dey ; Nuzhat Maisha ; Biswajit Ball ; Liangbo Liang ; Michael Zachman ; Yingchao Yang ; Liping Yu; |
| 53 | Discovery of New Clathrates By Computational Screening, and Directed Synthesis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we combine Zintl compositional predictions, high-throughput density functional theory calculations, and machine learning to screen several thousands of compositions of III-V and II-VI type-I clathrate frames, mixed with transition metals, to identify stability trends and families of potentially stable compounds. |
Davide Donadio ; Franklin Cerasoli ; Kirill Kovnir; |
| 54 | Martensitic Phase Transitions in Complex NiTi-Based Shape Memory Alloys from First-Principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will address various techniques developed to overcome the difficulty encountered in studying ternaries and off-stoichiometric binaries associated with disorder and/or much lowered symmetry. |
Zhigang Wu ; Othmane Benafan ; John Lawson ; Hessam Malmir; |
| 55 | Redox Properties of Transition Metal Oxides NiO2 and CoO2 from A Defect Perspective Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I will present our study on the redox properties of two layered transition metal oxides NiO 2 and CoO 2. |
Raj Sah ; Michael Zdilla ; Eric Borguet ; John P. Perdew; |
| 56 | Machine Learning Based Computational Methods to Analyze Structural Characterization in Soft Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Thus, it is useful to have machine learning models that can be trained on paired structural characterization data from multiple techniques (easy and difficult to interpret, fast and slow in data collection or sample preparation), so that the model can generate one set of characterization data from the other. In this talk I will discuss one such machine learning model called PairVAE that pairs small angle scattering results (i.e., information about bulk morphology) and electron microscopy images (i.e., information about two-dimensional local structure). |
Arthi Jayaraman; |
| 57 | High-throughput Virtual Screening for High Thermal Conductivity Polymer Crystals Using First-principles Calculation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, a data-driven approach for finding the high thermal conductivity polymer crystals has been proposed. |
Rohit Dahule ; Kenji Oqmhula ; Ryo Maezono ; Kenta Hongo; |
| 58 | Reproducible Workflows for Verification and Optimization of Solid-state Pseudopotentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Optimization is even harder: every iteration requires this verification step, further increasing the number of calculations needed. We address this issue by developing a toolkit based on the AiiDA [1] workflow engine and the AiiDAlab [2] interface to automate and streamline the verification and optimization of PPs. |
Jusong Yu ; Nicola Marzari ; Giovanni Pizzi; |
| 59 | Thermodynamic and Electronic Properties of Semiconducting High-Entropy Halide Perovskites Materials Through First-Principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we employ density functional theory (DFT) calculations to investigate the formation enthalpy and electronic band structure of high-entropy halide perovskites designed on the cubic vacancy-ordered double-perovskite structure Cs 2MCl 6 (M=Zr 4+, Sn 4+, Te 4+, Hf 4+, Re 4+, Os 4+, Ir 4+ or Pt 4+). |
Zekun Wu ; Yuxuan Wang ; Emmanouil Kioupakis; |
| 60 | In- and Out-of-equilibrium Ab Initio Theory of Electrons and Phonons Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: We lay down the ab initio many-body quantum theory of electrons and phonons in equilibrium as well as in steady-state or time-varying settings [1]. The focus is on the harmonic … |
Gianluca Stefanucci ; Enrico Perfetto ; Robert Van Leeuwen; |
| 61 | Beyond The Fröhlich Hamiltonian: Large Polarons in Anharmonic Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In recent years, however, significant interest has been raised in additional interaction terms, such as the 1-electron-2-phonon interaction. In our work, we extend Fröhlich theory to include this interaction and investigate the properties of the resulting polaron. |
Matthew Houtput; |
| 62 | Precise Simulations of Polarons in Real Materials: A First-principles Diagrammatic Monte Carlo Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present diagMC calculations using first-principles e-ph interactions, which depend on electronic states and vibrational modes and are encoded in large matrices on dense momentum grids. |
Yao Luo ; Jinsoo Park ; Marco Bernardi; |
| 63 | Cooper-Paired Bipolaronic Superconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While there has been numerical progress in the physically relevant limit of slow phonons, more insights are needed to fully understand to what extent this mechanism survives at finite densities and in different regimes. We address these questions using advanced tensor-network methods applied to the Su-Schrieffer-Heeger model. |
Sebastian Paeckel ; Martin Grundner ; Ulrich Schollwoeck ; Tizian Blatz ; John Sous; |
| 64 | Density-functional Perturbation Theory for One-dimensional Systems: Implementation and Relevance for Phonons and Electron-phonon Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a novel implementation of density-functional perturbation theory tailored for one-dimensional (1D) systems like chains, polymers, tubes, and wires. |
Norma Rivano ; Nicola Marzari ; Thibault Sohier; |
| 65 | Variational Polaron Equations Applied to The Generalized Fröhlich Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: An efficient gradient-based optimization algorithm is suggested, and the generalized Fröhlich model 6-7 is investigated. |
Vasilii Vasilchenko ; Bogdan Guster ; Xavier Gonze; |
| 66 | Quantum Acoustics: The Coherent State Formalism for Electron-lattice Interaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, lattice vibrations have been (almost) exclusively considered within the phonon and number state framework, neglecting their dual description emphasizing the wave aspect. To address this limitation, we have developed the coherent state picture of lattice vibrations, following the development of quantum optics. |
Shaobing Yuan ; Xiaoyu Ouyang ; Joonas Keski-Rahkonen ; Alhun Aydin ; Anton Graf ; Eric Heller; |
| 67 | Electron-Phonon Scattering in Low-Dimensional Field Effect Transistors from First-principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we apply the ZG method to investigate e-p scattering effects in FET structures made of low-dimensional materials, calculating the subthreshold swing of FETs for which the injecting source is a Dirac material. |
Shuaishuai Yuan ; Hong Guo; |
| 68 | Data-driven Methods for Electron-phonon Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Data-driven techniques have emerged as an exciting frontier in scientific computing. In this talk, I will show how these methods can advance precise calculations of electron interactions and dynamics in materials. |
Marco Bernardi; |
| 69 | Theoretical Investigation of Indirect Optical Processes in Metals and Plasmonic Ceramics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently, several nitrides have been considered as potential high-temperature plasmonic materials due to their thermal stability. In this work, we demonstrate a first-principles investigation of the optical processes in these metallic systems, treating the direct and phonon-assisted single particle absorption and the collective oscillation of the electrons on the same footing, implemented in the open-source code EPW. |
Xiao Zhang ; Emmanouil Kioupakis; |
| 70 | Continuous Crossover Between Insulating Ferroelectrics and Polar Metals: Extit{Ab Initio} Calculation of Structural Phase Transitions of Li$B$O$_3$ ($B$ = Nb, Ta, W, Re, Os) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We calculate the temperature dependence of the crystal structures using the structural optimization based on the self-consistent phonon (SCPH) theory[1,2], which accurately reproduces the chemical trend of the transition temperatures. |
Ryota Masuki ; Takuya Nomoto ; Ryotaro Arita ; Terumasa Tadano; |
| 71 | First-principles Derivation of Elastic Interaction Between Jahn-Teller Centers in Crystals Via Static Lattice Green’s Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we describe a first-principles methodology for the calculation of elastic interaction parameters between local JT active modes of different JT centers in crystals. |
Zhishuo Huang ; Naoya Iwahara ; Liviu Cibotaru; |
| 72 | Wave-like Tunneling of Phonons Dominates Glass-like Thermal Transport in Quasi-1D Copper Halide CsCu2I3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we investigate the thermal transport in quasi-one-dimensional (1D) copper halide CsCu 2I 3 by employing a combination of first principles-based self-consistent phonon calculations and a dual-channel thermal transport model. |
Jiongzhi Zheng ; Changpeng Lin ; Baoling Huang ; Ruiqiang Guo ; Geoffroy Hautier; |
| 73 | Incorporating Local Secondary Structure Information Into Coarse-grained Simulations of IDPs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will describe efforts to incorporate helical and sheet structure in a sequence-dependent manner into implicit solvent coarse-grained models. |
Robert Best; |
| 74 | All at The Surface: Exploring The Surface Thermodynamics of Polymer Clusters Through Minimal Molecular Modelling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Despite the importance of these droplets, through their association with disease, and even bacterial antibiotic resistance, the key molecular mechanisms underpinning their formation remain rather incomplete. Here, we explore the role of the interface of these droplets and present novel simulation techniques to explore the thermodynamics of these systems (such as surface tension and excess free energy) from coarse-grained molecular dynamics simulations, based on modern statistical mechanics and polymer physics. |
Luke Davis ; Philip Pearce; |
| 75 | Fine Structures of Intrinsically Disordered Proteins Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduced the Wilson charge index to capture charge interactions and their distribution in the sequence space and a skewness parameter to monitor the change in the gyration radii distribution with charge patches and charge asymmetry. |
Aniket Bhattacharya ; Brandon Stine ; Swarnadeep Seth; |
| 76 | Conformational Ensembles of The Human Intrinsically Disordered Proteome Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Through bioinformatics analyses, we explored the relationship between the compaction of the IDRs and the biological function and cellular localization of the proteins. |
Giulio Tesei ; Anna Ida Trolle ; Nicolas Jonsson ; Johannes Betz ; Frederik Knudsen ; Francesco Pesce ; Kristoffer Johansson ; Kresten Lindorff-Larsen; |
| 77 | Accelerating Missense Mutation Identification in Intrinsically Disordered Proteins Using Deep Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report simulation studies of 2000–5000 random IDPs of length 30–400 amino acids of disparate hydropathy and net charge per residue obtained from the Disprot database using a coarse-grained (CG) model that predicts the radius of gyration of the IDPs rather accurately 1. |
Swarnadeep Seth ; Aniket Bhattacharya; |
| 78 | Comparison of Results from Different Coarse-grained Models of Intrinsically Disordered Proteins Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present simulation results from three different CG models 1,2,3,4 (HPS1, HPS2, and SOP-IDP). |
Brandon Stine ; Swarnadeep Seth ; Aniket Bhattacharya; |
| 79 | Minimum Dissipation Approximation: A Fast Algorithm for The Prediction of Diffusive Properties of Intrinsically Disordered Proteins Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, this approach fails when the disordered protein contains structured domains. To provide quantitative predictions in such cases, we present a rapid predictive methodology for the estimation of the diffusion coefficients of intrinsically disordered proteins irrespectively of the presence of structured domains. |
Maciej Lisicki ; Radost Waszkiewicz ; Agnieszka Michas ; Michal Bialobrzewski ; Barbara Klepka ; Maja Cieplak-Rotowska ; Zuzanna Staszalek ; Bogdan Cichocki ; Anna Niedzwiecka ; Piotr Szymczak; |
| 80 | The Effects of Ionic Strength on The Morphology, Scattering, and Mechanical Response of Neurofilament-derived Protein Brushes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we investigate the effect of ionic strength, phosphorylation, and sequence modification on the morphology of protein brushes using a continuous-space self-consistent field theory. |
Takashi Yokokura ; Chao Duan ; Erika Ding ; Sanjay Kumar ; Rui Wang; |
| 81 | Decomposition of Response Tensors for Materials Design Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a general group and representation theory guided first principles approach to study phase transitions and order parameters in crystalline solids, and their signatures in response tensors. |
Turan Birol; |
| 82 | FluxGAN: A Physics-Aware Generative Adversarial Network Model for Discovery of Microstructures That Maintain Target Heat Flux Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a new physics-aware FluxGAN model that simultaneously generates high-quality microstructural images and high-resolution description of thermal properties. |
Sanghamitra Neogi ; Artem Pimachev ; Manoj Settipalli; |
| 83 | Discovery and Prediction of Multiphase Nanoparticle Interface Morphologies Using A Monte Carlo Potts Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We subsequently present the calculated interface morphology boundaries between biphase nanoparticles as well as some previously unreported triphase nanoparticle interface morphologies. |
Elodie Sandraz ; Christopher Wolverton; |
| 84 | Design of Novel Metal Organic Chalcogenolates Via High-Throughput Crystal Structure Generation and Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a high-throughput workflow for novel MOChas by (i) systematically generating inorganic crystal structures via Ab Initio random structure searching, (ii) matching hypothetical combinations of inorganic structures, organic ligands, and corresponding stacking patterns, and (iii) evaluating their structural feasibility with DFT. |
Adriana Ladera ; Aria Mansouri Tehrani ; Tess Smidt; |
| 85 | A General Machine Learning Force Field for Structure Prediction of 2D Organic-Inorganic Perovskites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present an accurate, efficient and widely applicable machine learning interatomic potential (MLIP) for predicting the structures of new 2D HOIPs. |
Nima Karimitari ; William Baldwin ; Gabor Csanyi ; Christopher Sutton; |
| 86 | Data-mining and High-throughput Approaches to Predict Novel Perovskite Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present first-principles-based theoretical high throughput workflows accounting systematic data-mining schemes to predict synthesizable perovskite structure candidates. |
FARHA NAAZ ; D. L. V. K. PRASAD; |
| 87 | High-throughput Wannierizations and Screening of Novel Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Maximally localized Wannier functions (MLWFs) are widely used in computational condensed matter physics and materials science. We recently developed some very effective automated … |
Junfeng Qiao ; Giovanni Pizzi ; Nicola Marzari; |
| 88 | High Throughput Simulations of Monovalent Cation Selectivity in Nanoporous Membranes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we propose a high-throughput molecular simulations approach for determining ion selectivity. |
Naomi Trampe ; Salman bin Kashif ; J. Ilja Siepmann ; Sapna Sarupria; |
| 89 | Theory Guided Design of Wide-bandgap Semiconductors for The Next Generation of Quantum Devices: Diamond, Silicon Carbide and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a strategy for a systematic exploration of the vast area of alternative point defects with high potential for the next generation quantum technologies. |
Igor A. Abrikosov; |
| 90 | Automated Workflow for High-Throughput Calculations of Band Gaps with A Wannier-localized Optimally-Tuned Screened Range-Separated Hybrid Functional Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, this procedure requires multiple computations to determine the nonempirical parameters. Here, we present an automated workflow, within the Atomate2 framework, that streamlines the tuning procedure, minimizing user input and the number of calculations needed and enabling this functional to be applied to a wider range of materials. |
Francesco Ricci ; Stephen Gant ; Francisca Sagredo ; Sijia Ke ; Guy Ohad ; Leoor Kronik ; Jeffrey Neaton; |
| 91 | Preferential Cyber Defense for Power Grids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Due to the complexity of modern power grids, exploiting machine learning is desired for developing optimal preferential cybersecurity defense strategies, where choosing a suitable mathematical framework to describe the preference satisfaction and articulating a specific machine-learning method are key. |
Mohammadamin Moradi ; Yang Weng ; Ying-Cheng Lai; |
| 92 | Role of Oxide Support in Stabilizing Ag Single Atom Catalyst and Subsequent NH3 Adsorption Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results of density functional theory-based calculations, including the Hubbard parameter U for Ce and Zr, that trace the catalytic activity of the Ag SAC supported on ceria and zirconia ease of O vacancy formation on the support. |
Syeda sherazi ; Duy Le ; Talat Rahman; |
| 93 | Scalable Differentiable Programming Via Trajectory Reweighting Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In future work, we aim to extend this method to non-equilibrium settings and further validate it in experimentally-relevant systems. |
Ryan Krueger ; Megan Engel ; Chrisy Xiyu Du ; Michael Brenner; |
| 94 | Towards Large-scale Quantum Accuracy Materials Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will discuss the recent advances towards addressing the aforementioned challenges. |
Vikram Gavini ; Sambit Das ; Bikash Kanungo ; Paul Zimmerman; |
| 95 | Quantum-accurate Large-scale Atomistic Simulation of Materials with LAMMPS and FitSNAP Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This approach has been used to develop potentials for diverse materials, including metal alloys, semiconductors, plasma-facing materials, and even magnetic materials such as iron. |
Aidan Thompson; |
| 96 | Benchmarking Anharmonicity in Machine Learned Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We evaluate their accuracy in not only reproducing anharmonic interaction terms but also in observables such as phonon linewidths and lineshifts. |
Sasaank Bandi ; Chao Jiang ; Chris Marianetti; |
| 97 | Modeling Atomic Structure of Platinum Deposition on Graphene with Machine Learning Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we employ neural network potentials to conduct extensive Monte Carlo simulations to investigate Platinum growth on graphene. |
Akram Ibrahim ; Ahmed Abdelaziz ; Mahmooda Sultana ; Can Ataca; |
| 98 | Extracting Catalytic Reaction Mechanisms from Large-Scale Simulations Accelerated By Machine Learning Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: With the exceptional speed of FLARE on modern HPC architectures, we can combine the atomistic resolution of molecular dynamics simulations with the large length and time scales required for realistic simulations and sufficient sampling of rare catalytic events, while providing the near-quantum level of accuracy provided by the MLIP. In this talk, we will showcase how this combination of scales and accuracy enables new insights into chemically complex processes such as heterogeneous catalysis through high-resolution measurements of reaction rates and residence times. |
Anders Johansson ; Cameron Owen ; Boris Kozinsky; |
| 99 | The Quest for Spin Crossover Molecules for Low-power Nonvolatile Memory Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will summarize recent understanding of the characteristics of spin crossover complexes, as single molecules, in organized layers, and as supported on functional low dimensional materials and organic ferroelectrics. |
Talat Rahman; |
| 100 | Machine-Learning Potentials for All-Atom Simulation of CO2’s Chemisorption Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report the quantum-informed machine-learning potentials for atomistic simulations, including both molecular dynamics (MD) and grand canonical monte carlo (GCMC), of CO 2 in MOFs. |
Binquan Luan ; Carine Dos Santos ; Rodrigo Neumann Barros Ferreira ; Mathias Steiner; |
| 101 | Machine Learning-Based Predictions of Threshold Displacement Energy in Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the methodology, data sources, and model performance, highlighting the potential of machine learning to revolutionize our understanding of radiation damage in materials. |
Rosty Martinez Duque ; Mario Borunda ; Arman Duha; |
| 102 | Investigating MXene Properties Via Simulated Surface Acoustic Waves Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we study the mechanical properties of single and multi-layer Ti3C2 MXene sheets via atomistic simulations. |
Parker Hamilton ; Remi Dingreville ; Rajiv Kalia ; Ryan Wixom; |
| 103 | Merging Quantum Mechanics with Machine Learning for Navigating Chemical Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, I will discuss our approach to materials design, which integrates machine learning (ML) techniques with quantum mechanics-based computations. |
Christopher Sutton; |
| 104 | Tensor Network Studies of SrCu2(BO3)2 Under Pressure and in A Magnetic Field Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will report on recent progress in the accurate study of this model using infinite projected entangled-pair states (iPEPS), a tensor network ansatz to represent states in the 2D thermodynamic limit, and show how it helped to shed new light on the fascinating properties of SrCu 2(BO 3) 2. |
Philippe Corboz ; Patrick Vlaar ; Frederic Mila ; Schelto Crone ; Bruce Normand ; Andreas Läuchli ; Stefan Wessel ; Andreas Honecker ; Lukas Weber ; J. Larrea Jiménez ; Henrik Ronnow ; Christian Rüegg ; Zhenzhong Shi ; Sara Haravifard ; Toshihiro Nomura ; Sergei Zherlitsyn ; Yoshimitsu Kohama ; Yasuhiro Matsuda ; Hiroshi Kageyama; |
| 105 | All-electron Plane-wave Electronic Structure Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. |
Francois Gygi; |
| 106 | Scalable Higher-order Finite-element-based Methods for Non-collinear Magnetism and Spin-orbit Coupling in Real-space Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a systematically convergent and scalable higher-order finite-element-based real-space methodology for first-principles calculations of non-collinear magnetic phenomena and spin-orbit coupling effects within pseudopotential Kohn-Sham Density Functional Theory (KS-DFT). |
Nikhil Kodali ; Phani Motamarri; |
| 107 | Electronic Structure and Magnetic Properties of 3d-substituted Double Perovskite Bi2NiCrO6 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently synthesized double perovskite Bi 2NiCrO 6 with Fm-3m structure is investigated with density functional theory calculation using FP-LAPW approach to evaluate its electronic and magnetic properties. |
Sangam Sharma ; Himal Neupane ; Anita Belbase ; Nar Thami ; Gopi Kaphle ; Dinesh Yadav; |
| 108 | Real-space Finite-element-based Methodologies for Large-scale Ab Initio Calculations Using Projected Augmented Wave (PAW) Formalism in Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Addressing intricate challenges in complex materials problems using ab initio calculation requires significantly large length scales and longer time scales, demanding enormous computational resources with the current state-of-the-art density functional theory(DFT) codes. Towards this, we introduce systematically convergent and scalable real space finite-element-based methodologies for projector augmented wave (PAW) formalism in DFT. |
Kartick Ramakrishnan ; Phani Motamarri ; Sambit Das; |
| 109 | Environment Expansion for Matrix Product State and Tensor Network Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method for incorporating degrees of freedom into bonds of a tensor network inspired by single-site density matrix mixing schemes and the single-site subspace expansion (3S) algorithm. |
Ian McCulloch ; Jesse Osborne; |
| 110 | Well-posed Equations of Motion for Charged Fluids in General Relativity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, additions to the EM stress-energy tensor are presented that are quadratic in the EM 4-current. |
Philip Flammer; |
| 111 | The Physical Universes As The Equivalency Classes Embedded in Universal Machinery Networks: On The Possibility of Physically Phantom Universes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The approach provides considering TUs as equivalency classes embedded in Universal Machinery Network, UMN. |
Taner Sengor; |
| 112 | Anomalous Underscreening in Electrolytes and Ionic Liquids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In my presentation I will discuss the discovery and controversial discussion about underscreening, present our findings from simulations and analysis of our data, and demonstrate how a minimal theory can be deduced. |
Andreas Härtel; |
| 113 | Investigating Light Emission Efficiency of W(CO)_6 Complexes: Analysis with Bpy Ligand Variations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we present photoluminescence data for six W(CO)_6 complexes. |
KAMRUN NAHAR KEYA ; Wenjie Xia ; Bakhtiyor Rasulev ; Svetlana Kilina ; Wenfang Sun ; Dmitri Kilin; |
| 114 | Local Field Corrections to The Retarded Cumulant Green’s Function Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report calculations of exchange-correlation properties obtained using the retarded cumulant Green’s function [Phys. |
John Rehr ; Joshua Kas; |
| 115 | Revisiting Scaling Assumptions of Ab-Initio Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Of late, machine learning models have been touted as viable alternatives for true ab initio calculations, often using automatic differentiation. We will present the poor scaling of machine learning techniques in space and time, and demonstrate how advances in computational methods and hardware (GPUs, TPUs) have made these "back of the envelope" scaling calculations redundant. |
Rohit Goswami; |
| 116 | RT-EOM-CCSD Inner and Outer Valence Ionization Energies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we present the successful deployement of the real-time equation-of-motion coupled cluster singles and doubles (RT-EOM-CCSD) approach[1] to the calculation of the inner and outer valence PES, extending the method’s original target of core level spectra to the full spectrum. |
Fernando Vila ; John Rehr ; Karol Kowalski ; Bo Peng; |
| 117 | First Principles Studies of The Electronic and Optical Properties of Two-dimensional Arsenic-phosphorous (2D-As-P) Compounds Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: We modeled 2D hybrid systems based on arsenene and phosphorene, comprising one hexagonal array and three possible orthorhombic arrangements. From phonon spectra we assured the … |
Jose Mario Galicia Hernandez ; Jonathan Guerrero Sanchez ; Rodrigo Ponce Perez ; Noboru Takeuchi; |
| 118 | Impact of Mechanical Deformation on Phonon Hydrodynamics in Two-Dimensional Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To do so, we employ Guyer’s criteria and solutions to the full scattering matrix Boltzmann transport equation to obtain the window of phonon hydrodynamics in the temperature-length scale phase space as a function of mechanical deformation. |
Jamal Abou Haibeh ; Samuel Huberman; |
| 119 | First-principles Wigner Formulation of Coupled Radiative and Conductive Heat Transfer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we employ the Wigner phase-space formulation of quantum mechanics to derive a set of transport equations for coupled conductive and radiative heat transfer. |
Barnabé Ledoux ; Mike Payne ; Michele Simoncelli; |
| 120 | Dynamic Compression of Iron Oxides to Multi-megabar Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As planetary detection techniques and mass-radius measurement precision continue to improve, experimental efforts must accompany these advances to better understand the interiors of these planets which largely control their surface processes, including planet habitability. In this seminar, I will present results from two such studies where in situ x-ray diffraction is used to diagnose the phase stability and crystal structures of Fe 2O 3 and Fe 3O 4 dynamically compressed to ~700 GPa. |
Ian Ocampo ; Donghoon Kim ; Raymond Smith ; Federica Coppari ; J. Ryan Rygg ; Marius Millot ; Jon Eggert ; Thomas Duffy; |
| 121 | Structural Prediction of Fe-Mg-O Compounds at Super-Earth’s Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, using the adaptive genetic algorithm (AGA) crystal structure prediction method, we predict several unreported stable crystalline phases in the binary Fe-Mg and ternary Fe-Mg-O systems up to pressures of 3 TPa. |
Yimei Fang; |
| 122 | Elasticity and Acoustic Velocities of Δ-AlOOH at Geophysical Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This method enables us to tackle the long-standing issue of anharmonicity across the pressure-induced H-bond symmetrization and reach extreme temperatures up to δ’s superionic regime. |
Chenxing Luo ; Yang Sun ; Renata Maria Wentzcovitch; |
| 123 | Ab Initio Study on The Stability and Elasticity of Brucite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we use ab initio techniques to address different brucite structures’ static and dynamic stability. |
Hongjin Wang ; Chenxing Luo ; Renata Maria Wentzcovitch; |
| 124 | Mechanical Stability of Body-centered Cubic Iron at Earth’s Core Pressure and Temperature Conditions Using A Molecular Graph Kernel and Gaussian Process Regression Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Gaussian process regression was performed on graph kernels quantifying the similarity of mathematical graphs that encode the atomic configurations of the body-centered cubic (BCC) … |
Blaise Ayirizia; |
| 125 | Ferrous Iron Partitioning in The Lower Mantle: Consequences for Seismic Velocities and Heterogeneities Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we systematically investigate the behavior of KD using ab initio simulation methods and non-ideal or quasi-ideal solid solution models for the main phases. |
Jingyi Zhuang ; Renata Maria Wentzcovitch; |
| 126 | Novel Doubly Superionic Behavior in Icy Compounds at Planetary Interior Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we describe a novel state of matter: double superionicity. |
Kyla de Villa ; Felipe Gonzalez ; Burkhard Militzer; |
| 127 | Pressure Engineering Negative Linear Compressibility in Various Type Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, both crystalline and non-crystlline selenium samples were in situ studied in diamond anvil cell under high pressure conditions using synchrotron x-ray diffraction. |
Arthur Haozhe Liu ; Lisa Luhong Wang Liu; |
| 128 | An Ab Initio Study of The Hydrogen-helium Phase Separation in The Gibbs Ensemble Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will show how to perform robust ab initio Gibbs ensemble simulations for dense plasmas and discuss the specific results obtained for the hydrogen-helium demixing |
Francois Soubiran ; Etienne Jaupart ; Christophe Winisdoerffer; |
| 129 | Charge Transport Properties of Matter Under Extreme Conditions from Ab Initio Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will describe an alternative linear-scaling approach that applies stochastic techniques to the traditional Kohn-Sham DFT framework. |
Vidushi Sharma ; Alexander White ; Lee Collins; |
| 130 | Transport Coefficients of Warm Dense Matter from Kohn-Sham Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a comprehensive study of self-diffusion, DC electrical conductivity, electrical thermal conductivity, and shear viscosity via ab-initio molecular dynamics and density functional theory for our contribution to the TCCW2. |
Cody Melton ; Raymond Clay ; joshua townsend ; Kyle Cochrane ; Amanda Dumi ; Meghan Lentz; |
| 131 | Multi-order Parameter Coupling and Phase Identification in Hafnia Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: From an experimental perspective, this variety also complicates phase identification, characterization, and development of prototype devices. Here, we describe first-principles simulations and Landau-Ginzburg-Devonshire modeling to show that the multi-order parameter nature of hafnia is the key to understanding its unique phase transitions, domain wall structures and polarization switching behaviors. |
Andrew Rappe; |
| 132 | Theoretical Discussion of The Exotic Intrinsic Properties of Hafnia Ferroelectrics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will present first-principles results to discuss and explain some of those intriguing properties. |
Jorge Iñiguez; |
| 133 | Origin of Zero-Energy-Cost Domain Walls Beyond The Flat Phonon Bands Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Although we report our purely DFT paper on the zero-energy-cost domain walls in HfO2 [1], still the flat polar phonon band is not the entire origin of the zero-energy-cost domain … |
Jun Hee Lee; |
| 134 | Polarization of Ferroelectric Hafnia: Up or Down? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, using a state-of-the-art solid-state generalized variable cell nudged elastic band (VCNEB) method, we predict that the most energetically favorable switching pathway in ferroelectric hafnia involves three-fold O atoms passing across the nominal unit cell boundaries bounded by the Hf atomic planes [2]. |
Evgeny Tsymbal; |
| 135 | Understanding Ferroelectricity in Hafnia Through Modeling and Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Ferroelectric hafnium and zirconium oxides have undergone rapid scientific development over the past decade, bringing them to the forefront of very low-power electronic systems. … |
Richard Ganser ; Alfred Kersch ; Luis Azevedo Antunes; |
| 136 | Emergent Phenomena in The Thermal-radiative Response of VdW Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, I will focus on the thermal-radiative response presenting a parallel study of the radiative linewidths of excitons and phonons in atomically thin layers of h-B, comparing the peculiar properties of hBN with respect to other 2D semiconductors. |
Giorgia Fugallo; |
| 137 | Phonon Self-Energy Corrections: To Screen, or Not to Screen Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Within this approximation, we find that using two screened electron-phonon vertices yields more accurate results than using one bare and one screened vertex due to designed error cancellation to first order [2], but there is no clear path for improvements. We therefore propose a holistic strategy based on downfolding to partially screened phonons and interactions [3], opening the way to strongly correlated materials and the frequency dependence of the electron-phonon vertex. |
Jan Berges ; Nina Girotto ; Tim Wehling ; Nicola Marzari ; Samuel Poncé; |
| 138 | All-functionals Infrared and Raman Spectroscopies, and Their Applications to Materials Design Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we devise an automated, open-source, user-friendly approach based on ground-state density-functional theory and the electric-enthalpy functional to allow seamless calculations of first-principles vibrational spectra. |
Lorenzo Bastonero ; Nicola Marzari; |
| 139 | Elastic Tensors from First Principles: The Born Perturbation Expansion and Long-range Multipolar Electrostatics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present an efficient and accurate approach for calculating the elastic tensor of crystalline solids based on interatomic force constants and Born perturbation theory. |
Changpeng Lin ; Francesco Macheda ; Samuel Poncé ; Francesco Mauri ; Nicola Marzari; |
| 140 | Anharmonic Enhancement of Interfacial Phonon-Phonon Coupling in Twisted TMD Bilayers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The rich quantum landscape of van-der-Waals (vdW) stacked materials holds promise for next-generation nanodevices, yet the challenge of heat management due to weak interlayer thermal conductivity hinders potential applications. Here, we computationally address the question of whether the anharmonicity in layered materials can be tuned as a potential degree of freedom to engineer interlayer phonon coupling in such structures. |
Johnathan Georgaras ; Felipe da Jornada; |
| 141 | Phonon Linewidths in Twisted Bilayer Graphene Near Magic Angle Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a computational study of the phonon linewidths in twisted bilayer graphene arising from electron-phonon interactions and anharmonic effects using an atomistic model. |
Shinjan Mandal ; Indrajit Maity ; Hulikal Krishnamurthy ; Manish Jain; |
| 142 | Optical Su-Schrieffer-Heeger Model in Honeycomb Lattice Using DQMC Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we consider the optical Su-Schrieffer-Heeger model on Honeycomb Lattice, where the phonons are defined to live on the sites. |
Sohan Sanjay Malkaruge Costa ; Benjamin Cohen-Stead ; Steven Johnston; |
| 143 | Irreducible Phonon Interactions and Phonon-Strain Couplings in SrTiO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we accurately compute cubic, quartic, and selected sextic irreducible phonon interactions, employing both the lone and bundled irreducible derivative approaches. |
Shenwei Wu ; Mark Mathis ; Enda Xiao ; Chris Marianetti; |
| 144 | Lattice Dynamics of Quasi-2D Halide Perovskites from First-principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present ab initio phonon frequencies and dispersion for (HA) 2CsPb 2I 7 and (HA) 2(MA)Pb 2I 7. |
Emily Chen ; Bartomeu Monserrat; |
| 145 | Predicting Structural Phase Transition Temperatures of Halide Perovskites from First-principles Lattice Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the predicted Ts value closely correlates with the lattice constants used. |
Terumasa Tadano; |
| 146 | An Automated and Accelerated Computational Framework to Compute Finite Temperature Properties Including Anharmonic Effects in Different Property Domains Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To tackle these challenges, an automated and accelerated computational framework has been developed to enable the computation of finite properties of the three above-mentioned domains simultaneously. This new approach utilizes interdomain data efficiently and combines accelerated methodologies such as machine learning regression for the extraction of high-order force constants and the quasi-harmonic three-phonon method to reduce the computational cost without compromising accuracy [1-3]. |
pinku nath ; Masaharu Yoshioka ; Jose Plata; |
| 147 | Mode-Resolved High-Temperature Vibrational Heat Capacity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose and verify an approach using a Taylor effective potential (TEP) and molecular dynamics (MD) simulations to calculate the heat capacity of phonon modes at high temperatures. |
Ethan Meitz ; Alan McGaughey ; Gerald Wang; |
| 148 | Thermal Conductivity of Semimetallic Materials from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, by using density functional theory calculations, we introduce a detailed computational study of the thermal conductivity of θ-TaN series compounds, such as hafnium nitride (HfN) and tantalum carbide (TaC). |
Sungyeb Jung ; Feliciano Giustino; |
| 149 | Can We Construct A Molecular Multiferroic Electronic Device? Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: As the expectations for novel printable electronics grow, the design of flexible and high-density nonvolatile molecular memory devices remains a hot topic. Voltage control of … |
Ruihua Cheng ; Peter Dowben; |
| 150 | Structure and Dynamics of TMDC Moiré Heterostructures: Quantum Dynamics and Machine Learning Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will discuss two topics: Wrinkles, Ridges, Miura-Ori, and Moiré Patterns in MoSe2 Effects of lateral compression on out-of-plane deformation of two-dimensional (2D) MoSe 2 layers are investigated. |
Priya Vashishta; |
| 151 | Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method for structure prediction of epitaxial organic interfaces based on lattice matching followed by surface matching, implemented in the open-source code, Ogre. |
Noa Marom ; Saeed Moayedpour ; Imanuel Bier ; Wen Wen ; Derek Dardzinski ; Olexandr Isayev; |
| 152 | First-principles Study of Transition Metal-Beryllium Laves Phases with Distorted Be Kagome Layers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study aims to shed light on trimer formation and the unique characteristics of these crystal structures. Through a systematic exploration of electronic band structures, Fermi surfaces, and projected DOS across the rows and columns of the transition metal in the periodic table, we aim to unveil the structure-property relationship within this class of materials. |
Logan Bleys ; Gheorghe Pascut ; Khandker Quader; |
| 153 | First-Principles Studies of Two-dimensional Hybrid Inorganic-Organic Perovskites: Successes and Challenges Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We examine experimentally synthesized structures, and the effect of the organic spacer cation is elucidated. Interestingly, we observed the momentum-independent persistent spin texture splitting rather than the conventional Rashba/Dresselhaus splitting in one case, and subtle modification to organic cation is found responsible for inducing this interesting material property. |
Yosuke Kanai; |
| 154 | Giant Apparent Optical Circular Dichroism in Thin Films of Bi-Based Hybrid Organic-Inorganic Metal Halide Semiconductor Through Preferred Orientation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we incorporate a chiral organic cation, ( R/S)-4-methoxy-α-methylbenzylammonium, to synthesize the bismuth-based hybrid organic-inorganic metal halide semiconductor, ( R/S-MeOMePMA)BiI 4. |
Liang Yan ; Yi Xie ; David Mitzi ; Peter Sercel ; Alan Phillips ; Jeffrey Blackburn ; Wei You; |
| 155 | Quantum Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Many of the most relevant observables of matter depend explicitly on atomistic and electronic structure, rendering physics based approaches to chemistry and materials necessary. … |
O. Von Lilienfeld; |
| 156 | Machine Learning and Many-body Molecular Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our work, we aim at combining the computational prowess of the DeePMD framework with the proven accuracy of MB-pol, a data-driven many-body potential, to develop a DNN potential for large-scale simulations of water across various phases. |
Francesco Paesani; |
| 157 | Thermodynamic and Electronic Properties of Water and Ice: Joining Machine Learning and Manybody Perturbation Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we conducted a systematic comparison of both the structural and electronic properties for various water systems, including water clusters, liquid water, and hexagonal ice simulated at the level of classical molecular dynamics (MD) and quantum path-integral MD. |
Davide Donadio ; Margaret Berrens ; Arpan Kundu ; Zekun Chen ; Marcos Calegari Andrade ; Tuan Anh Pham ; Giulia Galli; |
| 158 | Accurate Thermodynamic Tables for Solids Using Machine Learning Interaction Potentials and Covariance of Atomic Positions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The difficulty in calculating thermodynamic properties comes from the very high cost of more accurate methods such as Density Functional Theory as well as the long simulation times needed for methods such as thermodynic integration. To overcome these issues, we use Machine Learning Interaction Potentials (MLIPs) to allow fast but still accurate calculations and calculate entropy from the covariance of atomic positions. |
Mgcini Phuthi ; Yang Huang ; Michael Widom ; Ekin Cubuk ; Venkat Viswanathan; |
| 159 | AI-enhanced Chemical Physics Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present our methods and software tools enabling practical AI-enhanced chemical physics simulations and demonstrate their applications. |
Pavlo Dral; |
| 160 | Learning Polarization Using Equivariant Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce an equivariant neural network approach to efficiently learn and predict the polarization for each atomic configuration, building on and extending state-of-the-art machine learning force field architectures. |
Stefano Falletta ; Andrea Cepellotti ; Albert Musaelian ; Anders Johansson ; Chuin Wei Tan ; Boris Kozinsky; |
| 161 | Efficient Ensemble Averaging Methods to Study Electronic Structure at Finite Temperature from First Principles Calculations Using Neural Network Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While easy to implement in first-principles code and possibly advantageous to explore effects beyond the harmonic regime, these methods require sampling over many extremely large supercells to get accurate results. In this work, we propose a rigorous group theory-based supervised machine learning (ML) method which can reduce the computational cost of such finite temperature calculations. |
Niraj Aryal ; Sheng Zhang ; Gia-Wei Chern; |
| 162 | Predicting Electron Dynamics in Proton-irradiated Small Molecules By Recurrent Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the required number of RT-TDDFT simulations can be minimized by incrementally adding more speed-trajectory combinations selected by an active learning loop. |
Ethan Shapera ; Cheng-Wei Lee; |
| 163 | Efficient Mapping of CO2RR Intermediates Adsorption Energies on Cu1-xMx Bimetallic Alloys Via Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this way, we aim at obtaining an in-depth understanding of the CO 2RR, enabling rapid evaluation of promising candidates for effective CO 2 reduction. |
Mattia Salomone ; Francesca Risplendi ; Michele Re Fiorentin ; Federico Raffone ; Alejandro Cañete Arché ; Timo Sommer ; Max García-Melchor ; Giancarlo Cicero; |
| 164 | Machine Learning with Semi-Empirical Quantum Mechanical Methods for Band Gap Prediction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our work, we propose combining Machine Learning (ML) methods with semi-empirical quantum mechanical (SEQM) methods to predict the band gap of materials. |
Omololu Akin-Ojo ; Ezekiel Oyeniyi ; Adeolu Ayoola ; Damilare Babatunde; |
| 165 | Ultra-fast Machine-learning Potentials to Simulate Spin-lattice Dynamics of Magnetism in Iron Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we implemented the local magnetic moments and featurized the B-spline functions in UF 3 source code based on the Landau-Heisenberg Hamiltonian. |
Ming Li ; Ajinkya Hire ; Stephen Xie ; Richard Hennig; |
| 166 | GGA-PBE Band Gap Machine Learning Correction with A Reduced Set of Features Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this paper, we introduce a machine-learning correction to the energy gap estimated by PBE, utilizing a much smaller set of only eight features. |
Ibnu Jihad ; Saad Alqahtani ; Miftah Hadi Anfa ; Fahhad Alharbi; |
| 167 | Quantifying The Lennard–Jones Potential Between Two Hard Ellipsoids Using Coarse-Grained Deep Learning Techniques Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a physics-informed neural network (PINN) to learn the parameters of (2). |
Erin Wong ; Dylan Fei ; Georgios Kementzidis ; Yuefan Deng; |
| 168 | Convolutional Neural Network Learning of Self-consistent Electron Density Via Field-projected Atomic Fingerprints Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we develop the machine learning scheme DeepSCF to predict the map between the initial guess density and the converged electron density within the self-consistent field (SCF) loop based on the three-dimensional (3D) convolutional neural network. |
Ryong Gyu Lee ; Yong-Hoon Kim; |
| 169 | Visual Representation of Quantum Superposition Principle, Wave-particle Duality, and Quantum Jumps Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose to introduce a new type of motion into physics and mathematics, which we call discrete motion. |
Firyuza Yanchilina ; Vasily Yanchilin; |
| 170 | A Simple Experiment to Probe The ‘Relativistic Mass/Energy’ Concept in Special Relativity Against Asymmetry Theory Prediction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a simple experiment involving an electron moving at a constant high speed. |
Qian Chen; |
| 171 | Application of Clifford Algebra and Quaternion Representations to (3+1)D Non-destructive Testing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study application of the Clifford algebra and the Grassmann algebra to image recognitions in $(3+1)D$ using quaternions. |
Sadataka Furui ; Serge Dos Santos; |
| 172 | Transition Waves in Tristable Magnetoelastic Lattice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report the existence of multiple types of transition waves emerging due to the asymmetric tristable energy landscape. We formulate an explicit energy transport equation that links the wave velocity to the asymmetric energy landscape and damping factors for such systems. |
ANUSREE RAY ; SAMANVAY ANAND ; Rajesh Chaunsali ; Vivekanand Dabade; |
| 173 | Stackings and Effective Models of Bilayer Dice Lattices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce and classify nonequivalent commensurate stackings for bilayer dice or lattice. |
Dmytro Oriekhov ; Pavlo Sukhachov ; Eduard Gorbar; |
| 174 | Surface Acoustic Waves-driven Magnon Spin Hall Effect in Atomically Thin Van Der Waals Antiferromagnets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Therefore, an inclusive method which suits for exploring 2D antiferromagnets is highly desired. By focusing on extremely large flexibility of 2D materials, we propose an intrinsic magnon spin Hall current driven by the surface-acoustic waves as a novel probe for such 2D vdW antiferromagnets. |
Ryotaro Sano ; Yuya Ominato ; Mamoru Matsuo; |
| 175 | Studying Moire Magnetism in 2D Materials Using Diamond Scanning Probe Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We studied intriguing magnetic textures in twisted 2D magnetic materials. |
King Cho Wong; |
| 176 | First Principles Study of Structures and Electronic Properties of Pb(10-x)Cux(PO4)6O Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the superconductivity in this material is in question and some relevant questions remain unresolved such as how the arrangements of substituted Cu on Pb sites in the LK-99 structure would minimize system’s energy and might affect its electronic structure. In this work, we address these questions to some extent by enumerating possible configurations of Cu in Pb (10-x)Cu x(PO 4) 6O at 10% Cu substitution and performing density functional theory with Hubbard U correction (DFT+U) calculations of structural and electronic properties of selected configurations. |
Takat Rawal ; Vaidish Sumaria ; David Sommer ; Jake Vikoren ; Young Feng Li ; Deeptanshu Prasad; |
| 177 | Modulated Spin Transport in Two-Dimensional (2D) Nanomagnet CrOBr Under Strain Engineering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we showcase controlled spin transport across different magnetic phases of the 2D semiconductor CrOBr [5] using first-principles density functional theory combined with the Non-Equilibrium Green’s function (NEGF) technique. |
Puja Kumari ; Shivani Rani ; Neelam Gupta ; Subhasmita Kar ; Subham Sahoo ; Soumya Jyoti Ray; |
| 178 | Enhancement of Spin to Charge Conversion Efficiency at The Topological Surface State By Inserting Normal Metal Spacer Layer in The Topological Insulator Based Heterostructure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report efficient spin to charge conversion (SCC) in the topological insulator (TI) based heterostructure (BiSbT e1.5Se1.5/Cu/N i80F e20) by using spin-pumping technique. |
Sayani Pal; |
| 179 | Collective Quantum Phase-Locking Picture for An Analogy Between Periodically Driven Josephson Oscillation and Quantum Hall Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this report, a comparison between the phase-slippage picture of superconductive Josephson effect and the Quantum Hall effects is examined. |
Te-chun Wang; |
| 180 | Doped: A Python Package for Solid-state Defect and Dopant Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report doped, our python package for the full generation, calculation setup, post-processing and analysis of defect supercell calculations. |
Seán Kavanagh ; Aron Walsh ; David Scanlon; |
| 181 | Accelerating GW Calculations of Point Defects with The Defect-patched Screening Approximation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we propose to accelerate GW calculations of point defects by reducing the simulation cost of the many-electron screening, which is the primary computational bottleneck. |
Du Li ; Zhenfei Liu ; Li Yang; |
| 182 | Characterizing 3D Defect Networks in GaAs Nanowires Using Coherent X-ray Diffractive Imaging Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Capitalizing on the coherent properties of X-rays, it attains nanoscale resolution, making it invaluable for materials science. In our recent study, we employed BCDI to investigate an as-grown GaAs nanowire, a material paramount in the semiconductor realm due to its optimal direct bandgap for photovoltaic applications and diverse morphological adaptability. |
Julie Barringer ; Edwin Fohtung ; Anders Mikkelsen; |
| 183 | Influence of Non-stoichiometry and Local Atomic Environments on Carrier Transport in GaAs1-x-yNxBiy Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we have investigated the influence of non-stoichiometry and local atomic environments on carrier transport in GaAs(N)Bi alloy films using local-electrode atom probe tomography (LEAP) and high-resolution x-ray diffraction (HRXRD) in conjunction with time-resolved THz photoconductivity measurements. |
Jared Mitchell ; James Heyman ; Rachel Goldman ; Christian Greenhill ; Tao-Yu Huang ; Timothy Jen ; Kyle Hammond ; Yu-Chen Yang; |
| 184 | Rare-earth Impurities in III-V Semiconductors and Their Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we discuss the interaction between rare-earth doping and III-V semiconductors, such as AlAs, GaAs, and InAs, and their alloys. |
Ruiqi Hu ; Intuon Chatratin ; Quoc Dai HO ; Quang To ; Garnett Bryant ; Anderson Janotti; |
| 185 | Onset of Tetrahedral Interstitial Formation in GaAsN Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the possible role of interacting strain fields between N atoms as the driving force for Ntetra incorporation. |
Joshua Cooper ; Timothy Jen ; Drew Novak ; Fabian Naab ; Yongqiang Wang ; Rachel Goldman; |
| 186 | Lateral Strain in InGaAsSb Epitaxial Layers Grown By LPE: Effect on Structural and Optical Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For all the In(0.145)Ga(0.855)As(y)Sb(1-y) epilayers, the photoluminescence (PL) spectra showed a bound exciton (BE) transition around 635 meV for layers under compresive strain, and BE transition around 637 meV for layers under tensile strain, with additional features observed in samples under tensile strain like donor-to-acceptor pair (DAP) recombination and defect-related emission bands. This study provides new insights into the effect of lateral strain on the crystalline and surface quality, and its effect on the optical properties of the quaternary alloys, which are relevant for novel optoelectronic applications. |
Julio G Mendoza-Alvarez ; Gerardo Villa-Martinez ; Miguel Angel Gonzalez-Morales ; Jose de Jesus Cruz-Bueno ; Mariano Ramirez-Lopez ; Marlene Camacho-Reynoso ; Patricia Rodriguez-Fragoso ; Yenny Casallas-Moreno ; Jose Luis Herrera-Perez; |
| 187 | Electronic Properties of InAlAs and InGaAs Alloys Containing A Few Percent of Bi Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present a theoretical study of the electronic and optical properties of Bi-alloyed InAlAs and InGaAs ternary alloys using hybrid functional HSE06 calculations. |
Abdul Saboor ; Ruiqi Hu ; Anderson Janotti; |
| 188 | Defects in As-processed, Irradiated, and Stressed GaAs-based Device Structures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we begin with a re-evaluation of the origin of observed significant increases in thermal generation rates for p-i-n-i-p GaAs structures attributed to depassivation of hydrogen-defect/impurity complexes during electron-beam irradiation. |
Andrew O’Hara ; Xuyi Luo ; Enxia Zhang ; Ronald Schrimpf ; Daniel Fleetwood ; Sokrates Pantelides; |
| 189 | Atomic Scale Analysis of N Dopants in InAs Using DFT and X-STM Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The band gap of most III-V semiconductors is strongly reduced with the introduction of only a few percent of N, even if the III-N alloy has a much bigger band gap. N impurities in … |
Tom Verstijnen ; Douwe Tjeertjes ; Paul Koenraad ; Edoardo Banfi ; Quandong Zhuang; |
| 190 | Tuning Van Der Waals Heterostructures and Moiré Materials with Near-field Electrostatics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we demonstrate large and tunable near-field electrostatic effects of self-assembled organic layers and 2D materials, and develop a theory for describing and understanding of those effects. |
Qunfei Zhou ; Michele Kotiuga ; Pierre Darancet; |
| 191 | The Mystery of The "invisible" Ga Vacancy in GaAs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using an atomistic-aware device modeling approach to explore the chemical evolution of defects in irradiated GaAs, we discover that a strong Coulomb attraction, stemming from a Fermi level shift, drives fast As interstitials to preferentially annihilate Ga vacancies. |
Leopoldo Diaz ; Harold Hjalmarson ; Jesse Lutz ; Peter Schultz; |
| 192 | Trap-assisted Non-radiative Recombination of CN in GaN Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We find that re-emission of holes from C+ N into the valence band has significant impact on the overall rates at lower carrier densities. |
Hongyi Guan ; Fangzhou Zhao ; Mark Turiansky ; Chris Van de Walle; |
| 193 | Pressure-Induced High-Tc Conventional Superconductivity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will review the most recent developments in the field, highlighting the main electronic structure trends behind the occurrence and absence of superconductivity, [3,4] and the recent efforts towards the stabilisation of exotic high-Tc conventional superconductors down to near-ambient pressure. |
Lilia Boeri; |
| 194 | Theoretical Design of Light-Element Superconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we report theoretical studies of various light-element based superconductors that are discovered using the XtalOpt evolutionary algorithm for crystal structure prediction, or via high-throughput calculations on prototype structures known to be conducive towards superconductivity. |
Eva Zurek; |
| 195 | How The Narrow DOS Peak Emerges in H3S Superconductor Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report a successful modeling based on an opposite view: nearly uniform electron model (see Ref.) |
Ryosuke Akashi; |
| 196 | Prediction of Ambient Pressure Conventional Superconductivity Above 80K in Thermodynamically Stable Hydride Compounds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The primary challenge in the field of high-temperature superconductivity in hydrides is to achieve a superconducting state at ambient pressure rather than the extreme pressures that have been required in experiments so far. Here, we propose a family of compounds, of composition Mg2XH6 with X=Rh, Ir, Pd, or Pt, that achieves this goal. |
Ion Errea ; Antonio Sanna ; Tiago F. T. Cerqueira ; Yue-Wen Fang ; Miguel A. L. Marques; |
| 197 | Excitonic Insulator to Superconductor Phase Transition in Ultra-compressed Helium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While the metallization pressure of helium has been accurately determined, thus far little attention has been paid to the specific mechanisms driving the band-gap closure and electronic properties of this quantum crystal in the terapascal regime (1 TPa = 10 Mbar). Here, we employ density functional theory and many-body perturbation calculations to fill up this knowledge gap. |
Claudio Cazorla; |
| 198 | Exploring Robust Superconductivity in High-Entropy Alloys Under Extreme Pressure Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we employ the EPW code, based on density functional perturbation theory and maximally localized Wannier functions, for ab initio calculations of electron-phonon interactions. |
Adam D. Smith ; Wenjun Ding ; Yogesh Vohra ; Cheng-Chien Chen; |
| 199 | Structural Phase Diagram and Optical Properties of Correlated A3Ni2O7 Rare-earth Nickelates Under High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We identify Tb 3Ni 2O 7 as an interesting candidate for superconductivity at ambient pressure. |
Benjamin Geisler ; James Hamlin ; Gregory Stewart ; Richard Hennig ; Peter Hirschfeld; |
| 200 | Accelerating The Prediction of Superconducting Hydrides Using Data-Derived Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will show how machine-learning potentials can be used to circumvent some of the limitations presented by density functional materials. |
Lewis Conway ; Chris Pickard; |
| 201 | The State of Exascale Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present the current computational performance and scientific capabilities of real space QMC methods as implemented in the open source QMCPACK code[1,2]. |
Paul Kent; |
| 202 | Title: The Prospect for Molecular Dynamics at The Exascale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will review the main challenges facing the community with respect to fully realizing the promising of exascale computers and describe the progress made by the EXAALT project, funded under the DOE’s Exascale Computing Project. |
Danny Perez; |
| 203 | Large-scale DFT Calculations for Nanoarchitectonics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The computational cost scales cubically to the number of the support functions, both in the O( N) and the conventional diagonalization calculations. Therefore, to reduce the number of support functions without losing accuracy, we have introduced multi-site support functions (MSSF) [3]. |
Ayako Nakata ; Shengzhou Li ; David Bowler ; Tsuyoshi Miyazaki; |
| 204 | The Reach of Exascale Architectures Across The Physical Sciences Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The talk presents perspectives of scientific high-performance computing (HPC) in the exascale era, with a focus on the challenges and opportunities posed by the underlying hardware and software technologies to computational physics. |
Markus Rampp; |
| 205 | Large-scale Quantum-accurate Atomistic Simulation of Plasma-facing Materials for Fusion Energy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will discuss the development of SNAP interatomic potentials for modeling plasma-material interactions and subsequent simulations of large-scale MD simulations investigating the effect of plasma exposure to candidate plasma-facing materials using leadership class computing resources. |
Mary Alice Cusentino; |
| 206 | Effects of Spin-Orbit Coupling and Thermal Lattice Expansion on The Phonon-limited Resistivity of Pb from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will report the results of calculations on the phonon-limited temperature-dependent electrical resistivity of bulk Pb. |
Michel Côté ; Felix Antoine Goudreault ; Feliciano Giustino ; Samuel Poncé; |
| 207 | Ab-Initio Calculated Low Field Transport Properties in Supercells and Its Application to Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we have investigated the polar optical phonon (POP) limited transport properties from first-principles calculations using supercells without unfolding the phonon dispersion. |
ANIMESH DATTA ; Ankit Sharma ; Uttam Singisetti; |
| 208 | Strain Engineering of GaN for Hole Mobility Optimization: A Comprehensive Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we establish a linear tensor equation that correlates hole mobility and applied strain in GaN. |
Jie-Cheng Chen ; Joshua Leveillee ; Chris Van de Walle ; Feliciano Giustino; |
| 209 | First-principles Transport Including Magnetic and Spin-orbit Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As a further step into topology, we have calculated the first-principles conductivity of Weyl semi-metals, in particular TaAs for which our calculations are in good agreement with available experiments. |
Matthieu Verstraete ; Bin Xu ; Xue Ma ; Guillaume Allemand ; Danila Amoroso ; Jesse Kapeghian ; Bertrand Dupé ; Antia Botana; |
| 210 | High Mobility 2D Semiconductors: A Computational Search Via The Ab Initio Boltzmann Transport Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we establish a high-throughput computing strategy to search for 2D semiconductors with high carrier mobility. |
Viet-Anh Ha ; Feliciano Giustino; |
| 211 | Calculations of The Nonlinear Hall Effect with First-principles Electron-phonon Collisions and Berry Curvature Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we combine first-principles Berry curvature and electron-phonon scattering calculations to achieve a quantitative description of nonlinear Hall transport. |
Dhruv Desai ; Jin-Jian Zhou ; Marco Bernardi; |
| 212 | Coupled Electron-phonon Transport and Viscous Thermoelectric Equations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Non-diffusive, hydrodynamic-like transport of charge or heat has been observed in several materials, and recent pioneering experiments have proposed the possible emergence of electron-phonon bifluids. We introduce a first-principles computational framework to investigate these phenomena, showing that the macroscopic viscosity of electrons-phonon bifluids is microscopically determined by composite ‘relaxon’ electron-phonon excitations, and these excitations also describe electron-phonon drag effects on standard thermoelectric transport coefficients. |
Jennifer Coulter ; Bo Peng ; Michele Simoncelli; |
| 213 | Electron-phonon Drag Effect on Thermal Conductivity in Two-dimensional Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, by solving the fully coupled electron and phonon Boltzmann transport equations with ab initio scattering parameters, we capture the nonnegligible effect of electron drag on thermal conductivity in two-dimensional (2D) materials. |
Yujie Quan ; Bolin Liao; |
| 214 | The Anharmonic LAttice DYNamics (ALADYN) Suite of Codes and Thermal Properties of Materials from First-principles Data Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present our work on the development of an anharmonic lattice dynamics model and its related codes. |
Keivan Esfarjani ; Yuan Liang ; Safoura Nayebsadeghi ; Bikash Timalsina ; Ruoshi Sun; |
| 215 | Neural Network Assisted Solution of The Peierls-Boltzmann Equation for Phonon Transport in Semiconductors and Insulators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The Peierls-Boltzmann equation (PBE) governs the coupled dynamics, transport and equilibriation of phonons in these systems and its predictive first principles solution including three- and four-phonon scattering processes, which could serve as a search tool for new materials, has been computationally very expensive, due to its high dimensionality and the need to resolve highly localized, temporally evolving interactions among phonons. To overcome this issue, we present a neural network scheme to solve the PBE, which enables rapid convergence of its steady-state solution and allows for computationally efficient high temporal resolution of localized interactions among phonons under transient transport conditions. |
Navaneetha Krishnan Ravichandran; |
| 216 | Topological Entropy Controls Thermal Conductivity in Disordered Carbon Polymorphs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a descriptor – topological entropy – which quantitatively captures the variability of local coordination environments, and we show that it correlates with thermal conductivity at a given density. |
Kamil Iwanowski ; Gabor Csanyi ; Michele Simoncelli; |
| 217 | Large Bandgap Renormalization in Cu2Se: Liquid-like Behavior and Electro-Phonon Coupling Effects at Finite Temperatures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we address the problem by treating the effects of symmetry breaking and high-temperature anharmonic vibrations utilizing the anharmonic special displacement method (ASDM). |
Yuxuan Wang ; Marios Zacharias ; Xiao Zhang ; Nick Pant ; Pierre P. Poudeu ; Emmanouil Kioupakis; |
| 218 | Ultrafast Phonon Dynamics in Two-dimensional and Layered Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss the recent progress and open challenges in the theoretical description of the ultrafast phonon dynamics based on ab-initio electronic-structure approaches. |
Fabio Caruso; |
| 219 | Density Matrix Dynamics for Electron-Phonon Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we derive the dynamics of the density matrix of a coupled electron-phonon system using both the Heisenberg and Lindblad equations. |
Vibha Padmanabhan ; Ivan Maliyov ; Marco Bernardi; |
| 220 | Nanoplasmonic Hot Carriers: from Excitation to Catalysis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In my talk, I will describe a material-specific theory of hot-carrier generation and relaxation in metallic nanoparticles which combines a classical description of the electromagnetic radiation with large-scale atomistic quantum-mechanical simulations. |
Johannes Lischner; |
| 221 | Auger-Meitner Recombination in Semiconductors from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We apply different parallelization schemes for the various AMR mechanisms, enabling efficient AMR calculations for any bulk semiconductor. |
Kyle Bushick ; Amanda Wang ; Nick Pant ; Emmanouil Kioupakis; |
| 222 | Auger-Meitner Recombination in InP from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work provides an atomistic understanding of an important non-radiative loss mechanism in the common light-emitting material InP. |
Amanda Wang ; Kyle Bushick ; Emmanouil Kioupakis; |
| 223 | Title:Oral: Polarons in The Thermoelectric Compound SnSe Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we investigate polarons in SnSe using a first-principles approach, based on a recently-developed methodology [PRB 99, 235139 (2019)]. |
Kaifa Luo ; Jon Lafuente-Bartolome ; Viet-Anh Ha ; Feliciano Giustino; |
| 224 | Polarons in The Emerging Ultra-wide-band-gap Semiconductor Rutile GeO2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we investigate the polaronic properites of rutile GeO 2, a semiconductor with an ultra-wide band gap of 4.5 eV that has recently been synthesized n-type and predicted to be p-type dopable. We comment on the impact of polaron formation on the transport properites of rutile GeO 2, and examine its suitability for power-electronics applications. |
Nick Pant ; Feliciano Giustino; |
| 225 | First-principles Many-body Calculations of Polarons in Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 129, 076402 (2022)]. Based on these we can systematically calculate polaronic corrections to phonon-induced band energy renormalization beyond perturbation theory since we can apply the method to various different groups of materials with different strengths of electron-phonon interactions, calculating Fan-Migdal, Debye-Waller, polaron contributions to polaron formation energies. |
Donghwan Kim ; Jon Lafuente-Bartolome ; Feliciano Giustino; |
| 226 | Ab Initio Bethe-Salpeter Equation Calculations of Light Absorption and Emission in The Metal-organic Framework Zn-MFU-4l Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: From our calculation of the excitons and phonon spectrum, we assess what part of the framework is involved with exciton self-trapping, and evaluate which modifications to the metal-organic framework structure can change the emission properties of the self-trapped excitons. |
Alex Smith ; Beatriz Mouriño ; Antonios Alvertis ; Jeffrey Neaton; |
| 227 | Static and Time-dependent Optical Properties of CuI Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We aim to use first-principles electronic-structure theory to explain the static and time-dependent optical properties of the wide-band gap semiconductor CuI, which is a promising candidate for a transparent conducting material. |
Andre Schleife ; Brian Robinson; |
| 228 | Exploring Magnetic Anisotropy in Heusler Alloys Through High-Throughput Interface Engineering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our approach employs a high-throughput screening methodology to efficiently identify optimal material combinations, paving the way for enhanced performance and functionality in spintronic applications. |
Kesong Yang; |
| 229 | Magnetically Induced Binary Ferrocene with Oxidized Iron Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, all previous attempts to oxidize the iron center in ferrocene were unsuccessful. We report results that challenge this understanding by utilizing a metal-organic framework (Co-MOF-74) as a host material. |
Saif Ullah ; Stephanie Jensen ; Yanyao Liu ; Kui Tan ; Hannah Drake ; Guoyu Zhang ; Junjie Huang ; Jiri Klimes ; Darren Driscoll ; Raphael Hermann ; Hong-Cai Zhou ; Jing Li ; Timo Thonhauser; |
| 230 | Exploring The Magnetic Landscape of Easily Exfoliable Novel 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we apply an automatic workflow to systematically explore the energy landscape and identify the ground-state magnetic order of about 250 magnetic monolayers from the Materials Cloud two-dimensional materials database (MC2D). |
Fatemeh Haddadi ; Louis Ponet ; Davide Campi ; Marco Gibertini ; Nicola Marzari; |
| 231 | Efficient Calculation of Magnetocrystalline Anisotropy Using Symmetry-aware Wannier Hamiltonian<!– Notionvc: 86e8ec28-a098-49bb-8ed6-854499d2f259 –> Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed an efficient method for accurately calculating magnetic anisotropy. |
Hiroto Saito ; Takashi Koretsune; |
| 232 | Intertwining of Magnetism and Charge Ordering in Antiferromagnetic Kagome FeGe Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the structural and electronic properties of FeGe. |
Sen Shao ; Guoqing Chang; |
| 233 | Novel Iron-cobalt Phosphides and Their Magnetic Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work should provide guidance for future synthesis of Fe-Co-P line compounds. |
Timothy Liao ; Weiyi Xia ; Masahiro Sakurai ; Renhai Wang ; Chao Zhang ; Huaijun Sun ; Kai-Ming Ho ; Cai-Zhuang Wang ; James Chelikowsky; |
| 234 | Wannier-driven Search for Novel BCS Superconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For the most promising materials, we run a subsequent EPW workflow to obtain a high-quality dataset for over 300 dynamically stable structures, including spectral functions and Migdal-Eliashberg critical temperatures, from which we identify several novel candidates that can be promising for further experimental studies. |
Marnik Bercx ; Samuel Poncé ; Junfeng Qiao ; Yiming Zhang ; Giovanni Pizzi ; Nicola Marzari; |
| 235 | Designing Novel Hydride Superconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We employ a novel “chemical capacitor” setup that enables control of the doping level to induce metallicity via hole doping in metal hydrides and achieve superconductivity at ambient pressure conditions. |
Christopher Renskers ; Roxana Margine ; Wojciech Grochala ; Piotr Szkudlarek; |
| 236 | Theory and Discovery of Electride Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, a theoretical framework for the origin of interstitial electrons in electrides is presented. |
Chengcheng Xiao ; Arash Mostofi ; Nicholas Bristowe; |
| 237 | Understanding and Predicting High-Tc Superconductivity in Metal Borocarbides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose that Li xBC re-intercalation with select alkali and alkaline earth metals could lead to synthesis of otherwise inaccessible metastable Li xM yBC superconductors. |
Charlsey Tomassetti ; Gyanu Kafle ; Edan Marcial ; Igor Mazin ; Elena Margine ; Aleksey Kolmogorov; |
| 238 | Forward and Inverse Design of Ambient and High Pressure Superconductors Using DFT and Deep Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present 1) a large DFT database for both types of superconductors, 2) forward regression deep-learning models using the DFT dataset for fast screening of potential materials, 3) generative deep-learning model using diffusion approach to generate crystals with desired properties with unique structures and chemical compositions. |
Daniel Wines ; Kamal Choudhary; |
| 239 | Improved Deep Potential Model for Fast and Accurate Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present updates to the Deep Potential neural network architecture, incorporating a message-passing framework and higher-order tensor descriptors. |
Ruiqi Gao ; Roberto Car; |
| 240 | Positron Studies of Compensating Defects in N-type Ultra Wide Band Gap III-nitrides and III-oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss the most recent results obtained in Si-doped (Al,Ga)N and β-(Al,Ga) 2O 3 alloys in the light of the compensation phenomena caused by cation vacancies, carbon impurities and Si autocompensation. |
Filip Tuomisto; |
| 241 | Estimations of Total Energy and Impurity Formation Energy Under Large Deformations Based Upon Local Strain: Algorithms and Practices Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: At large strains, it is difficult to estimate the total energy and impurity formation energy of materials, although at small strains, linear fits from equilibrium can give good … |
Hang CHEN ; Junyi Zhu ; Kejie Bao; |
| 242 | An Investigation Into The Mechanisms of Electron Transport in Highly Doped AlXGa1-XN:Si (X > 0.65) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Compensating defects are believed to be the cause, specifically those with a negatively correlated energy referred to as DX – centers. The goal of this research is therefore to develop a better understanding of the mechanism of electron transport within highly silicon doped Al XGa 1-XN (X > 0.65), specifically by monitoring the neutral donor concentration and linewidth with 10 GHz electron paramagnetic resonance (EPR). |
Jackson Hanle ; Mary Ellen Zvanut ; Subash Paudel; |
| 243 | Exceptionally Strong Coupling of Defect Emission in Hexagonal Boron Nitride to Stacking Sequences Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we unveil an application of van der Waals technology in modulating their spectral shapes and brightness by carefully controlling the stacking sequences and polytypes. Our theoretical analysis reveals remarkably large variations in the Huang-Rhys factors—an indicator of the interaction between a defect and its surrounding lattice. |
Song Li ; Ádám Gali ; Anton Pershin ; Pei Li; |
| 244 | Room Temperature Optically Detected Magnetic Resonance in Single Spins Hosted in GaN Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we demonstrate that bright-and-narrow-linewidth single photon emitters previously reported in GaN can be categorized into two distinct groups based on their ODMR signatures. |
Jialun Luo ; Yifei Geng ; Farhan Rana ; Gregory Fuchs; |
| 245 | Uncovering The Origin of Ferroelectricity in Wurtzite Nitrides: A First-principles Comparison of ScAlN, YAlN, and BAlN Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Despite the potential integration of this class of ferroelectric into memory applications due to their substantial remnant polarization and CMOS compatibility, there is still a limited understanding of their switching mechanism. In this study, we explore the impact of dopant incorporation in AlN on its ferroelectric properties, by focusing on their thermodynamic stability, local bonding, and electronic properties. |
Mahlet Molla ; Emmanouil Kioupakis; |
| 246 | Correlation Between Defects and Transparency in Crystalline AlN for Optoelectronic Devices: Insights from EPR Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This observation implies that these defects, specifically the 2.0039 signal associated with O N or C N defects, play a role in controlling the UV transmittance characteristics of the AlN crystals. Our presentation will focus on elucidating the relationship between these defects within AlN crystals and their impact on the UV transmittance properties. |
Md Shafiqul Islam Mollik ; Mary Ellen Zvanut; |
| 247 | First-Principles Study on The Defect-Induced Characteristics in Hexagonal Boron Nitride Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: One of the most challenging parts of exploiting these defects is the accurate identification of the atomic defect structures, since experiments usually observe the collective features of crystals, not the specific atomic configurations or their local phenomena, although they clearly affect physical properties such as the energy spectrum of photoemission or spin configurations. Therefore, we performed first-principles calculations using density functional theory to unambiguously study different types of atomic vacancies in the hBN. |
Sunho Park ; Young-Kyun Kwon; |
| 248 | Spatial Structure of The In-gap Defect Wave Function Induced By A Nitrogen Vacancy in Wurzite GaN and Its Hyperfine Coupling to Nearby Nuclei in The Lattice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present calculations of simulated cross-sectional STM and hyperfine coupling constants. |
Joseph Sink ; Michael Flatté; |
| 249 | Twist Defects in Compound Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate the diffusion and stability of a ‘twist’ point defect, an intrinsic defect characterized by a tilted bond rotation, in GaAs and GaN via density functional theory (DFT) calculations. |
Demos Negash ; Andrew O’Hara ; Sokrates Pantelides ; Haardik Pandey; |
| 250 | Trap-assisted Auger-Meitner Recombination from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Building on our developed formalism for TAAM process with one bound state, we extend our formalism to describe TAAM processes involving two bound states. |
Fangzhou Zhao ; Mark Turiansky ; Chris Van de Walle; |
| 251 | Triplet and Singlet Electronic States of A Local Neutral Defect in Hexagonal AlN with Excitation Profile Favorable for Solid-State Spin Qubit Applications: An Ab Initio Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By applying an educated guess, we designed a local neutral defect in hexagonal AlN as a prospect for having a triplet ground state. |
Marisol Alcantara Ortigoza ; Sergey Stolbov; |
| 252 | Exchange-driven Excitonic Circular Dichroism in Two-dimensional Hybrid Perovskite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we address the role of many-body excitonic interactions in the circular dichroism (CD) of ( S-NEA) 2PbBr 4, where NEA stands for 1-(1-naphthyl)ethylammonium. |
Xian Xu; |
| 253 | Novel Hydride Superconductors Under High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Based on binary hydrides, we have expanded the targets to the ternary system, and found the record superconducting transition temperature in La-Ce-H system below 1 Megabar (180 K at about 100 GPa). |
Xiaoli Huang; |
| 254 | High-Pressure Structure, Equation of State, and Superconductivity of Bi0.5Sb1.5Te3: Observation of A Novel Bi-Sb-Te Alloy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we investigate the structural and dynamics properties of Bi 0.5Sb 1.5Te 3 with x-ray diffraction, Raman spectroscopy, and infrared spectroscopy up to 50 GPa. |
Clayton Halbert ; Nilesh Salke ; Liangzi Deng ; Shaowei Song ; Xin Shi ; Zhifeng Ren ; Ching-Wu Chu ; Russell Hemley; |
| 255 | Pressure Induced Superconductivity; How It Relates to Structural Changes in Lithium Isotopes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We further show that lithium does not exhibit isotope effects in its phase boundaries in this region. In this poster I will present the results of these studies and discuss the theoretical calculations of Tc values of the FCC-hR1-CI16 phases that can be directly compared to experimental data. |
Willis Holle ; Julia St. Andre ; Mason Burden ; Audrey Glende ; Stefano Racioppi ; Irenka Saffarian-Deemyad ; Eva Zurek ; Shanti Deemyad; |
| 256 | Phase Sensitive Detection Applied to Superconducting Transport Measurements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method of extracting evidence for both zero-resistivity and the Meissner effect in a single electrical measurement for small samples within diamond-anvil cells, in particular, through the observation of a transient inductance at Tc . |
Alexander Mark ; Nilesh Salke ; Muhtar Ahart ; Russell Hemley; |
| 257 | Pressure Driven Competition Between Superconductivity and Charge Density Wave States in BaSbTe2.1S0.9 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present the pressure studies of the magnetic resistivity and XRD analysis of BSTS up to 30 GPa under quasi-hydrostaitc conditions where we show that CDW is suppressed under high pressure and leads to the emergence of superconductivity at around 10 Gpa. |
Mason Burden ; George Wintriss ; Tushar Bhowmick ; Zhong-Zhen Luo ; Shanti Deemyad ; Mercouri Kanatzidis ; Weizhao Cai; |
| 258 | Electrical Resistance and Magnetic Susceptibility Evidence for Near Ambient Superconductivity in Nitrogen-Doped Lutetium Hydride Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 2-5). We present the electrical resistance 6 and magnetic susceptibility measurements on nitrogen-doped lutetium hydride samples that are in very good agreement with both previously reported Tc and its pressure dependence for nitrogen-doped lutetium hydride. |
NILESH SALKE ; Alexander Mark ; Muhtar Ahart ; Russell Hemley; |
| 259 | Structural Phase Transitions in KC8 Under High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have utilized Raman and IR spectroscopy to investigate the incorporation of hydrogen into KC8. |
Husam Farraj ; Russell Hemley ; Jordi Cabana ; Muhetaer Aihaiti ; Hanns-Peter Liermann ; Konstantin Glazyrin ; Yue Meng; |
| 260 | Pressure-dependence of The Colossal Magnetoresistance of Europium Cadmium Phosphate (EuCd2P2) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we have investigated the AC magnetic susceptibility of EuCd 2P 2 as a function of pressure and temperature in a Diamond Anvil Cell (DAC) device. |
ANUKRITI GHIMIRE ; Shaun McKeller ; Audrey Glende ; Mason Burden ; Shanti Deemyad; |
| 261 | Exploring Novel Material Properties of Colossal Magnetoresistant Material EuCd2P2 Through Transport Measurements at Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Ambient pressure studies suggest the spin fluctuations above the material transition into A-type antiferromagnetism (AFM) as attributional phenomena for the CMR mechanism. In this explorative study not only have we sought to establish a better paradigm for CMR, but we have endeavored to discover new potential quantum ground states such as superconductivity in the crystal. |
Audrey Glende ; Tushar Bhowmick ; Zoey Brookbanks ; Mason Burden ; ANUKRITI GHIMIRE ; Willis Holle ; Sree Sai Ogeti ; Shanti Deemyad; |
| 262 | A Simple and Accurate Extension to The Quasiharmonic Approximation for The Calculation of Thermodynamic Properties of Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To circumvent the use of complex methods like AIMD, we present in this work a simple and efficient way of extending the validity range of QHA. |
Alberto Otero de la Roza ; Ernesto Blancas ; Álvaro Lobato Fernández ; Fernando Izquierdo Ruiz ; Antonio Marcial Márquez Cruz ; José Recio Muñiz ; Manuel ; José Plata Ramos ; Javier; |
| 263 | A Model-free Uncertainty-aware Equation of State for Gold Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study introduces an advanced Uncertainty-Aware Equation of State (UEOS) toolkit rooted in the error-in-variables Gaussian process. |
Lin Yang ; Jim Gaffney ; Philip Sterne; |
| 264 | Gravitational Wave Signatures of Particle Physics Models with Extended Gauge Symmetries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The Standard Model of elementary particles describes remarkably well the physics at the most fundamental scale, but it leaves several questions unanswered: What is the nature of dark matter? |
Bartosz Fornal; |
| 265 | Correlation-enhanced Electron-phonon Interaction in Oxide Superconductors from GW Perturbation Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present a recently developed ab initio linear-response method named GW perturbation theory (GWPT) that computes the e-ph interaction with the inclusion of the GW nonlocal, energy-dependent self-energy effects. |
Zhenglu Li; |
| 266 | Compression for GW Perturbation Theory Calculations Via Tensor Rank Decomposition Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a method to reduce the cost of GWPT based on tensor rank decomposition, a widely used compression technique for high-dimensional data. |
Jack McArthur ; Zhenglu Li ; Steven Louie; |
| 267 | First-principles Study of Phonon-mediated Superconductivity Beyond The Migdal Approximation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we highlight the significance of nonadiabaticity in predicting the transition temperature of representative high- Tc superconductors. |
Shashi Mishra ; Hitoshi Mori ; Jack Langhorn ; Elena Margine; |
| 268 | Application of Intermediate Representation Basis in Migdal-Eliashberg Calculations for Low-Tc Superconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will show the performance of this approach in the case of representative low-temperature superconductors. |
Hitoshi Mori ; Takuya Nomoto ; Ryotaro Arita ; Elena Margine; |
| 269 | Origin of CDW in Kagome AV3Sb5 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By utilizing phonon fluctuation diagnostics [4] we try to pinpoint the electronic processes behind phonon softening. |
Stefan Enzner; |
| 270 | Lithium Doping Effects on Phonon and Electron-phonon Properties of Bi2Sr2CaCu2O8 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an analysis on atom, mode, and layer-resolved electron-phonon coupling for Li-Bi substitution. |
Jiaji Ma ; Zheting Jin ; Jinming Yang ; Yu He ; Sohrab Ismail-Beigi; |
| 271 | Transport in Correlated Metals from A Combined Dynamical Mean Field Theory and First Principles Electron-Phonon Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the microscopic origin of low and high resistivities in correlated metals, analyze the temperature dependence of the resistivity, and quantify the effect of electronic correlations on e-ph coupling. |
David Abramovitch ; Jin-Jian Zhou ; Jernej Mravlje ; Antoine Georges ; Marco Bernardi; |
| 272 | First-principles Analysis of Spin Relaxation in Germanium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a first-principles study of spin relaxation in bulk Ge for both electron and hole carriers. |
Shaelyn Iyer ; Jinsoo Park ; Ivan Maliyov ; Marco Bernardi; |
| 273 | Magnetic Field Dependence of Spin-Phonon Relaxation and Dephasing from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: T 2, which represents the spin coherence time, is calculated by simulating a real-time Hahn spin-echo measurement in order to separate the effects of spin dephasing from the overall relaxation time. We predict the magnetic field dependence of each of these spin relaxation lifetimes for crystalline materials with varying complexity and SOC strength, ranging from Si to perovskite CsPbBr 3. |
Joshua Quinton ; Mayada Fadel ; Junqing Xu ; Mani Chandra ; Yuan Ping ; Ravishankar Sundararaman; |
| 274 | Phonon-induced Spin-orbit Torques from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work enables quantitative analysis of spin angular momentum transfer between electron spins and lattice vibrations, enabling the description of spin Hall effects and related physics in materials and devices. |
Jinsoo Park ; Marco Bernardi; |
| 275 | Quantum Vibronic Effects on The Electronic Properties of Solid-state Spin Defects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a study of the electronic properties of solid-state spin defects to unravel the impact of quantum nuclear vibrations on vertical excitation energies. |
Arpan Kundu ; Giulia Galli; |
| 276 | Ab Initio Spatio-temporal Spin Transport in A Density-matrix Formalism Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Combining density-matrix quantum dynamics with semi-classical spatial transport within the Wigner function formalism, we develop a computational framework for simulating spatio-temporal spin dynamics and transport. |
Mayada Fadel ; Josh Quinton ; Mani Chandra ; Yuan Ping ; Ravishankar Sundararaman; |
| 277 | First-principles Electron-electron Scattering Simulations in Warm Dense Matter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our approach, we use first-principles calculations to study isochorically heated solid-density beryllium and hydrogen which is closer to plasma conditions, both materials are commonly found in ICF experiments. |
Brian Robinson ; Alina Kononov ; Lucas Stanek ; Andrew Baczewski ; Stephanie Hansen ; Andre Schleife; |
| 278 | Exciton Optical Linewidth and Ultrafast Exciton Dynamics Via Exciton-phonon Interactions from First-principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop and apply here a first-principles approach to exciton dynamics resulting from exciton-phonon coupling in monolayer MoS 2 and WS 2/MoS 2 heterobilayer. |
Yang-hao Chan ; Jonah Haber ; Mit Naik ; Jeffrey Neaton ; Diana Qiu ; Felipe da Jornada ; Steven Louie; |
| 279 | Phonon-driven Exciton Scattering and Dissociation from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present a rigorous theoretical framework that unifies many-body perturbation theory (MBPT) and Fermi’s golden rule (FGR), allowing us to derive rigorous expressions for phonon-driven exciton scattering rates. |
Christopher Coveney ; Jonah Haber ; Antonios Alvertis ; Jeffrey Neaton ; Marina Filip; |
| 280 | Phonon Screening of Excitons in Atomically Thin Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We provide microscopic analysis on the contributions of different phonon modes to exciton screening. |
Woncheol Lee ; Antonios Alvertis ; Marina Filip ; Jeffrey Neaton ; Emmanouil Kioupakis; |
| 281 | Coupled Ultrafast Dynamics of Intra- and Inter-layer Layer Excitons and Emission Spectra of Bilayer WSe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we present results of our time-dependent density functional theory and many-body theory analysis of the formation of intra- and inter-layer excitons and their dynamics, including the role of inter-layer charge transfer and exciton-exciton interaction in the response of the system. |
Jia Shi ; Jia Shi ; Volodymyr Turkowski ; Talat Rahman; |
| 282 | Ultrafast Optical Control of Excitonic Structures in Low-dimensional Materials from First-principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we establish a theoretical framework to investigate the optical control of excitonic structures based on first-principles many-body perturbation theory calculations. |
Kaichen Xie ; Di Xiao ; Ting Cao; |
| 283 | Strong-light Matter Coupling and Exciton-polaritons Via The Retarded Bethe-Salpeter Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we develop an explicitly retarded and gauge invariant formulation of the Bethe-Salpeter equation to treat exciton-polaritons and dark excitons on equal footing in a non-perturbative many-body approach. |
Zachary Mauri ; Christopher Ciccarino ; Jonah Haber ; Diana Qiu ; Felipe da Jornada; |
| 284 | Excitonic Polarons and Self-trapped Excitons from First Principles Calculations, Without Supercells Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a theory of excitonic polarons that is amenable to first-principles calculations. |
Zhenbang Dai ; Chao Lian ; Jon Lafuente-Bartolome ; Feliciano Giustino; |
| 285 | First-principles Description of Tightly Bound Fermi-polarons in Monolayer Black Phosphorous Beyond An Interacting Three-particle Trion State Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use our recently developed ab initio formalism and code to study the electronic and optical properties of Fermi polarons in phosphorene, described within a 4-particle Suris tetron formalism, as a function of charge carrier concentration. |
Supavit Pokawanvit ; Sudipta Kundu ; Felipe da Jornada; |
| 286 | Understanding Exciton-Phonon Interactions for Long-lived High-lying Resonant Excitons in WSe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we develop and apply an ab initio many-body perturbation theory approach to investigate the long-lived high-lying exciton in WSe 2. |
BOWEN HOU ; Diana Qiu; |
| 287 | A First-Principles Explanation of The Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work [2], density functional theory, the ΔSCF-constrained occupation method, and a generalized Huang–Rhys theory are used to provide an accurate description of the vibronic processes occurring at the two Sr 2+ sites that the Eu 2+ activator can occupy. |
Julien Bouquiaux ; Samuel Poncé ; Yongchao Jia ; Anna Miglio ; Masayoshi Mikami ; Xavier Gonze; |
| 288 | Employing Chemical Heuristics in Computational Materials Design of Functional Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation I will highlight my group’s attempts to computationally predict novel solid state functional materials for a range of applications. |
David Scanlon; |
| 289 | Active Learning: Accelerating Discovery of Optimal Optical Materials Through Synergistic Computational Approaches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: It may therefore inadvertently overlook potentially valuable areas within the materials space. To go one step further in this search, we here introduce an active learning framework powered by the synergistic use of an AI agent, open databases (via OPTIMADE [2]) and density-functional theory calculations. |
Victor Trinquet ; Matthew Evans ; Pierre-Paul De Breuck ; Gian-Marco Rignanese; |
| 290 | Second-harmonic Generation Tensors from High-throughput Density-functional Perturbation Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work, the static nonlinear susceptibility and dielectric tensor are computed via density functional perturbation theory for a set of 579 inorganic semiconductors. |
Victor Trinquet ; Francesco Naccarato ; Guillaume Brunin ; Guido Petretto ; Ludger Wirtz ; Geoffroy Hautier ; Gian-Marco Rignanese; |
| 291 | Rational Design of Birefringent Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present design rules for identifying materials with large birefringence, and in conjunction with screening of materials databases and first-principles electronic structure calculations, we will list promising birefringent materials. |
Rohan Mishra ; Gwan-Yeong Jung ; Guodong Ren ; Pravan Omprakash ; Jayakanth Ravichandran; |
| 292 | COGITO: A Tool to Unlock The Chemistry in Crystals After DFT Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a new algorithm, Crystal Orbital Guided Iteration To atomic-Orbital (COGITO), which systematically maps the DFT plane wave solutions to nonorthogonal atomic-orbital tight binding with a high level of accuracy. |
Emily Oliphant ; Wenhao Sun ; Emmanouil Kioupakis; |
| 293 | Efficient Modeling of Optical Spectra of Nanocrystal Ensembles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We aim to model the spectral broadening observed in ensemble NC optical spectra due to polydispersity associated with size. |
Erick Hernandez Alvarez ; Andrew Smith ; Andre Schleife; |
| 294 | Shaping and Harnessing Disorder in Photonic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will outline how the Fast Reciprocal-Space Correlator (FReSCo) addresses the issue by generating interesting materials using non-uniform Fast Fourier Transforms. |
Mathias Casiulis ; Aaron Shih ; Stefano Martiniani; |
| 295 | Analysis of The Indirect to Direct Bandgap Transition in Multilayer InSe By First Principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work represents a foundational step in understanding the structural changes that occur during the bandgap transition that will guide the design of multi-component heterostructures containing InSe in electronic and electro-optical devices. |
Nicholas Pike ; Ruth Pachter; |
| 296 | A Twist for Electronic and Caloritronic Nanoswitches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present study, we computationally investigated both electronic and thermal transport properties of junctions based on Zigzag Graphene Nano-Ribbon (ZGNR) and twisted rectangular benzenoids [6,3] flake in both AA and AB-stacking configurations. |
Azar Ostovan ; Karolina Milowska ; Carlos J. Garcıa-Cervera; |
| 297 | · Studies of Thermal Properties of Aluminum Composites Using Molecular Dynamics Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we present a systematic investigation of the thermal conductivity of composites comprising Aluminum and Gr or h-BN using molecular dynamics simulations. |
Jaejin Hwang ; Jaekwang Lee; |
| 298 | Mechanical Stability of Body-centered Cubic Iron in Born-von Kármán Parameter Space Via Evolutionary Computation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed a genetic algorithm to explore the range of mechanical stability in reduced parameter space of body-centered cubic (BCC) iron. |
Amir Husen ; Jorge Munoz; |
| 299 | Nonperturbative Determination of Isotope-induced Anomalous Vibrational Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this paper, we develop fundamental understandings for the anomalous lattice physics under the failure of QPT and provide an approach in exploring transport phenomena for materials of extreme properties. |
Huan Wu ; Zihao Qin ; Suixuan Li ; Yongjie Hu; |
| 300 | Investigating of Ductility of Silver Sulfide Using Artificial Neural Network Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the number of atoms (192) in the FPMD simulation precludes large-scale deformation mechanisms. To overcome this limitation, we have trained an Artificial Neural Network (ANN) potential using FPMD data for shear deformation data, which achieves quantum-mechanical accuracy with orders-of-magnitude less computational cost, thus allowing the study of larger-scale deformation mechanisms. |
Hinata Hokyo ; Kohei Shimamura ; Akihide Koura ; Fuyuki Shimojo ; Aiichiro Nakano ; Rajiv Kalia ; Priya Vashishta; |
| 301 | Anisotropic Machine Learning Representations for Multiscale Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, atom-centered methods, such as the Smooth Overlap of Atomic Positions (SOAP), are limited in their ability to describe or characterize macromolecular systems, where we are more likely wanting to represent groups of atoms, either from a scientific or efficiency standpoint. Here, we present AniSOAP, an anisotropic generalization of SOAP that can incorporate the molecular geometry of groups of atoms, yet retains its compatibility with the original SOAP framework. |
Arthur Lin ; Kevin Huguenin-Dumittan ; Jigyasa Nigam ; Yong-Cheol Cho ; Rose Cersonsky; |
| 302 | Simulating The Ferroelectric Phase Transition with Machine Learning Models Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Deep neural networks trained on density functional theory data, to represent the potential energy and polarization surfaces of condensed phase systems, make possible to study the … |
Roberto Car; |
| 303 | Predictive Scale-Bridging Simulations Through Active LearningTimothy C. Germann, Los Alamos National Laboratory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Similarly, inertial confinement fusion simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions. With these two disparate applications in mind, we develop a novel capability which uses an active learning approach to optimize the use of local fine-scale simulations for informing coarse-scale hydrodynamics. |
Timothy Germann; |
| 304 | Supercritical Water at Ten Densities from 0.1 Gr/cc to 1.0 Gr/cc at 1,000K Using Quantum Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate supercritical water at ten densities (0.1 gr/cc to 1.0 gr/cc) at 1000K to study the structural correlations, such as atom resolved partial pair distributions, co-ordination numbers, neutron and x-ray structure factors and bond-angle distributions. |
Nitish Baradwaj ; Ken-ichi Nomurra ; Aiichiro Nakano ; Rajiv Kalia ; Priya Vashishta; |
| 305 | Alkali Hydroxide (LiOH, NaOH, KOH) in Water: Structural and Vibrational Properties, Including Neutron Scattering Results Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We found that the larger ionic radius () and higher concentration disturb the hydrogen-bond network of water, resulting in more disordered cationic hydration shell. |
RURU MA ; Nitish Baradwaj ; Ken-ichi Nomura ; Aravind Krishnamurthy ; Rajiv Kalia ; Aiichiro Nakano ; Priya Vashishta; |
| 306 | Development of Machine Learning Potential for Hexagonal Boron Nitride with Strictly Local Equivariant Deep Neural Network Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we utilized the Allegro model, a strictly local equivariant deep neural network interatomic potential architecture, for the development of machine learning potential for hexagonal boron nitride ( h-BN) with defects and grain boundaries. |
John Janisch ; Duy Le ; Talat Rahman; |
| 307 | Comparative Energetics of Nanovoid Growth in Wide- and Ultrawide-band Gap Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this project, we examine the comparative energetics of void growth, nucleated at either pre-existing vacancies or vacancies generated by ion beams, in SiC, GaN, AlN, AlGaN alloys, and β–Ga 2O 3. |
Haardik Pandey ; Grant Mayberry ; Demos Negash ; Ronald Schrimpf ; Daniel Fleetwood ; Sokrates Pantelides; |
| 308 | Telecom Wavelength Single-photon Emitters in Β-Ga2O3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we report first principles calculations of transition metal impurities, such as chromium (Cr), manganese (Mn), iron (Fe), and cobalt (Co), at gallium (Ga) sites during the synthesis of β-Ga 2O 3. |
Akash Singh ; Prineha Narang; |
| 309 | Different Concentrations of Ti4+ As A Donor and Thermoelectric/Electrical Properties of Bi2-xTixO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Bi(2-x)TixO3 (x = 0, 0.01, 0.03. & 0.05) (BO-xT) ceramics are prepared by conventional solid-state route followed by low sintering temperatures. X-ray diffraction analyses … |
Adil Alshoaibi; |
| 310 | What Simulated NMR Chemical Shifts Can Teach Us About Hydrogen Species in Perovskite BaTiO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To that end, we present results from density functional theory simulations of NMR chemical shifts for the BaTiO 3-derived oxyhydrides, with a focus on testing each possible hydrogen species to unambiguously identify each peak. |
Megan Burrill ; Erica Truong ; Yan-Yan Hu ; Sossina Haile ; James Rondinelli; |
| 311 | Extended Defect Control in Stannate Perovskite Oxide Thin Films Using Nanoscale Patterning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use nanoscale patterning of the substrate surface, SrTiO 3 using a Ga ion beam in a focused ion beam instrument, to create localized atomic-scale roughness for controlling defect nucleation. |
Supriya Ghosh ; Fengdeng Liu ; Bharat Jalan ; Andre Mkhoyan; |
| 312 | Oral: Room Temperature Persistent Photoconductivity of KTaO3 Single Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, KTO crystals were annealed in a silica ampoule filled with hydrogen gas and a piece of tantalum wire, creating an oxygen-poor environment and thus oxygen vacancies. |
Macarena Santillan ; Matthew McCluskey; |
| 313 | Hydrogen-related Defects in KTaO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we report the results of first-principles calculations based on hybrid density functional theory for hydrogen-related defects in KTaO 3, exploring the stability of both interstitial (H i) and the substitutional H O configurations, and their interactions with other defects, especially the Ta and K vacancies. |
Intuon Chatratin ; Anderson Janotti; |
| 314 | First-principles Study of Proton Migration in Indium Oxide Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We employ a hybrid functional to precisely describe the three possible charge states of hydrogen in the material and find that H + (i.e., a proton) is most stable. |
Mathilde Franckel ; Mark Turiansky ; Chris Van de Walle; |
| 315 | Indium Defects and Their Diffusion in Monoclinic (InxGa1-x)2O3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: XRD shows that the films are monoclinic up to 10% In (x = 0.1), and a lack of broadening indicates that the inclusion of In does not introduce an appreciable amount of dislocation defects. Theory predicts expansion of the lattice due to the inclusion of indium which results in a reduction of the electronic band gap as a function of In concentration; Tauc plots confirm this as the electronic band gap decreases from 4.9 eV to 4.63 eV as In concentration increases to 10%. |
Eric Welch ; Md Abdul Ahad Talukder ; Nathan Rabelo Martins ; Luiz Augusto Ferreira de Campos Viana ; Daiane Damasceno Borges ; Ravi Droopad ; Luisa Scolfaro; |
| 316 | Environment Around Sn and Ge in Doped Fe2O3: Substitution Vs. Precipitation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We find that a simple dopant-oxide SnO 2 forms in the Sn doped system, whereas a more complex structure Fe 8Ge 3O 18 forms in the case of Ge. |
Kiley Mayford ; Frank Bridges ; Yat Li ; Yuan Ping ; Samuel Eisenberg ; Samuel Mcnair ; Mingpeng Chen ; Bin Yao ; Bin Yao ; Andrew Grieder; |
| 317 | The ADAQ Defect Database for Quantum Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: There are also novel quantum materials like CaO, where we found the Bi_Ca-Vac_O defect with coherence time beyond seconds at the clock-like transition [3]. These discoveries are due to the high-throughput database ADAQ, and in this presentation, we explore it to highlight some promising systems. |
Joel Davidsson ; Rickard Armiento ; Igor A. Abrikosov; |
| 318 | Ultraviolet Persistent Emitting Phosphors and Upconversion Charging Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will use various typical phosphor systems to demonstrate and analyze the dynamical processes of upconversion changing and UV emitting, including energy transfer, competition between trap filling and photo-stimulated detraping, and the effects of ambient conditions. |
Xiaojun Wang ; Feng Liu ; Yichun Liu; |
| 319 | Hybrid Functional Calculation of Intrinsic Defects in SbSeI Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To overcome the deficiency, we propose that p-type doping is favorable under Se-rich conditions, whereas under Sb-poor conditions, n-type doping is favored. |
XINJING GUO ; Menglin Huang ; Shiyou Chen; |
| 320 | Cryogenic Radiation-hard Fully-depleted Silicon-on-insulator Field-effect Transistors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In summary, we demonstrate that our FD-SOI technology is a promising candidate for room temperature and cryogenic radiation-hard applications. |
Heorhii Bohuslavskyi ; Kerttuli Helariutta ; Kirsi Tappura ; Eija Tuominen; |
| 321 | Phase Transition and Melting of Titanium at High Pressure-temperature Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using quantum molecular dynamics simulations, we show that applying moderate temperatures on several Ti phases can result in either reconstructive or displacive phase transitions. |
Kien Nguyen-Cong ; Christine Wu; |
| 322 | Coexistence of Superionicity and Superconductivity in Li2MgH16 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we study superconductivity in the superionic phase of the clathrate hydride Li 2MgH 16, where hydrogen ions diffuse among the lattice formed by lithium and magnesium ions. |
Haoran Chen ; Junren Shi; |
| 323 | Predicting Crystal Structures from Molten Phases at Extreme Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present an approach for predicting solid phases under specific pressure and temperature conditions using liquid informed structure searches (LISS). |
Arpit Agrawal ; Stanimir Bonev; |
| 324 | Prediction of Pressure-induced Polymerization and Recovery of A Dense and Energetic CO-O2 Phase Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report results from first principles calculations on the pressure-induced polymerization of carbon monoxide-oxygen (CO + O 2) mixtures at finite temperature. |
Reetam Paul ; Stanimir Bonev ; Jonathan Crowhurst; |
| 325 | Time Resolved X-ray Diffraction Studies on The Non-equilibrium Structural Dynamics of Silicate Glasses at Ultrahigh Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To understand the role of glass network structure on the dynamic response of silicates, we performed laser-driven shock compression experiments on soda-lime glass (SLG) and borosilicate glass (BSG). |
FNU Meera ; Rahul Jangid ; Danqi Yin ; Scott Smith ; Jugal Mehta ; Nushrat Naushin ; Surya Teja Botu ; Spencer Jeppson ; Yu Hsing Cheng ; Pooja Rao ; Karan Doss ; Brittney Hauke ; Katy Gerace ; Ian Ocampo ; Donghoon Kim ; Silvia Pandolfi ; Eric Cunningham ; Philip Heimann ; Dimitri Khaghani ; Hae Ja Lee ; Thomas Duffy ; John Mauro ; Arianna Gleason ; Roopali Kukreja; |
| 326 | Accurate Chemically-Sensitive-Space Factors for Enhanced High-Pressure Crystal Structure Prediction: A Leap Beyond Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed a hierarchical iterative random sampling statistics (HIRSS) method for accurate and efficient high-pressure structure prediction. |
Anguang Hu ; Hang Hu ; James (HsuKiang) Ooi; |
| 327 | In-situ X-ray Diffraction of Bismuth Loaded to 4.4 GPa Via Shock Reverberation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To drastically reduce loading condition uncertainties and to monitor phase transition kinetics for more than a few ns, we performed in-situ x-ray diffraction measurements of bismuth subjected to shock reverberation loading up to 4.4 GPa at the Dynamic Compression Sector of Argonne National Laboratory’s Advanced Photon Source. |
Nathan Brown ; Paul Specht ; Joyce Custer ; Mark Rodriguez ; Tommy Ao ; Nichole Valdez ; Brendan Donohoe ; Carianne Martinez ; David Montes de Oca Zapiain ; David Adams ; Marcus Knudson ; J Matthew Lane; |
| 328 | Mechanical and Dynamical Stability of Nitrides at High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The structure of the Na-N, K-N, P-N, and Fe-N solids was predicted using evolutionary algorithms and density functional theory (DFT). |
Iskander Batyrev; |
| 329 | Time-Resolved Transformation Kinetics of The BCC to HCP Transition in Iron Using Piezo- Driven Compression Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We examine the effects of compression rate, from 10 -3 to 10 2 GPa/s. |
John Copley ; Guoyin Shen ; Jesse Smith ; Thomas Duffy; |
| 330 | Speciation of Carbonates in Water Under Pressure: The Effect of Counterions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We address a problem relevant to the Earth deep carbon cycle: the speciation of carbonates in water under pressure, as a function of the counterions present in the solution. |
Lien Le ; Giulia Galli; |
| 331 | Towards A Rate-Dependent Material Model for A Polyetherimide Copolymer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Polyimides are a robust class of materials that are an industry staple in aerospace and electronics manufacturing for applications involving extreme conditions such as rapid temperature changes, irradiation, and dynamic mechanical loads including shocks. We perform all-atom molecular dynamics simulations of a common polyimide, i.e., poly (4-4′-oxydiphenylene-pyromellitimide), to predict and understand its response to high-rate uniaxial loads, isotropic compression, and thermal cycling. |
Nicholas Liesen ; Matthew Kroonblawd ; Amitesh Maiti ; Christy Fox ; Graham Kosiba ; Richard Gee; |
| 332 | Solute Influences on Void Nucleation in Magnesium Alloys Studied By Transition Interface Sampling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using the Replica Exchange Transition Interface Sampling methodology and molecular dynamics simulations, we have explored the phase space of the void nucleation transition by sampling dynamical trajectories to obtain the activation barrier of the process. |
Homero Reyes ; Michael Falk; |
| 333 | Modeling Fracture in Protective Aluminum Surface Materials Exposed to Crystal Defects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use molecular dynamics with a reactive force field to predict the response of bulk γ-Al 2O 3 and γ-Al(OH) 3 under tensile loading up to the point of fracture for a range of high strain rate conditions. |
Jeremy Scher ; Tae Wook Heo ; Stephen Weitzner ; Yue Hao ; Stephen Castonguay ; Sylvie Aubry ; Matthew Kroonblawd; |
| 334 | Impact of Phonons on The Phase Stability of FCC Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the complex chemistry provides a huge composition space to explore, making it a great challenge to study the mechanisms of competing crystal structures. In this study, we focused on the Co-Ni binary alloy as a simplified model system for these complex alloys. |
Chenhui Hu ; Lingrui Fan ; Xun-Li Wang; |
| 335 | Observation of Phonon Softening in CrCoNi Medium Entropy Alloy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we measured the phonon density of states and phonon dispersion curves of CrCoNi MEA using inelastic neutron scattering. |
Lingrui Fan ; Chenhui Hu ; Xun-Li Wang; |
| 336 | Strain Dependence of Phonons in Α-uranium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we compute the phonons and anharmonicity in α-uranium using the irreducible derivative method, guaranteeing the highest computational efficiency for a finite displacement method. |
Mark Mathis ; Chris Marianetti; |
| 337 | Peltier Effect of Phonons Driven By Electromagnetic Waves Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we show that a Peltier effect analog of phonons occurs in a material subject to linearly polarized light. |
Hiroaki Ishizuka; |
| 338 | Photoactivated Ligand Exchange Dynamics in Tungsten-Complexes: A TDESMD Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we delve deep into the dynamics of ligand exchange reactions in six distinct W(CO) 4(bpy) complexes using time-dependent excited-state molecular dynamics (TDESMD) 1 , 2 based on Rabi oscillations between ground and excited states under optical irradiation. |
dmitri kilin ; KAMRUN NAHAR KEYA ; Yulun Han ; Wenfang Sun ; Wenjie Xia ; Bakhtiyor Rasulev ; Svetlana Kilina; |
| 339 | Machine Learning-Driven Predictions of Crystal Symmetry Groups Using Chemical Compositions in Binary and Ternary Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Emphasizing the intersectionality of materials science and physics, this work investigates the profound problem of predicting crystal structures solely based on chemical compositions, a daunting task in condensed matter physics. |
Mohammed Alghadeer ; Yousef Alghofaili ; Abdulmohsen Alsaui ; Saad Alqahtani ; Fahhad Alharbi; |
| 340 | Density Functional Latent Space Representations of Dynamical Densities and Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The ensemble-charge transfer embedded atom method (ECT-EAM) 1 utilizes energy functionals and atomic density latent variables to flexibly represent complex and dynamically-evolving quantum mechanical interactions among atoms, including bond formation and breaking. We describe the principled construction of these latent variables from density functional theory, and show how it effects a rigorous coupling between the electronic and atomistic length scales. |
Susan Atlas; |
| 341 | Extensive Benchmarking of DFT + Ab Initio U Calculations for Predicting Band Gaps and Optical Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a critical assessment of DFT+ U band gaps computed using self-consistent ab initio U parameters obtained from density-functional perturbation theory to impose the aforementioned piecewise linearity of the total energy [1]. |
Ismaila Dabo; |
| 342 | Nonhomogeneous Ultrafast Dynamics of Anti- and Ferromagnetic Transient Metallic States Formation in Pulse-excited Monoclinic Vanadium Sesquioxide Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using the combination of time-dependent density-functional theory and dynamical mean-field theory we analyze the microscopic details of the initial (0-1ps) growth of the domains in V 2O 3 excited by a laser pulse by tracking the spatially resolved population of the excited V d-orbitals. |
Volodymyr Turkowski ; Jia Shi ; Talat Rahman; |
| 343 | Photogalvanic Effect in Multiferroic Breathing Kagome Lattice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we investigate monolayer Nb3I8, a recently fabricated two-dimensional multiferroic breathing Kagome material. |
Haonan Wang ; Li Yang; |
| 344 | Unraveling Optical Pico-polarization of Zinc-Blend Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work establishes a foundational crystallographic feature to discover novel pico-optical phases of matter. |
Sathwik Bharadwaj ; Zubin Jacob; |
| 345 | Predicting The Color Polymorphism of ROY Using Optimally-tuned Screened Range-separated Hybrid Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we show that the experimentally observed ROY colors can be predicted using non-empirical optimally-tuned screened range-separated hybrid functionals. |
Michal Hartstein ; Guy Ohad ; Leeor Kronik; |
| 346 | Ab Initio Design Principles for Excited-State Desorption in Heterogeneous Catalysis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work demonstrates the applicability of MBPT to the study of heterogeneous photocatalysts, and provides the framework to rigorously analyze reaction dynamics in the excited state from first principles. |
Aaron Altman ; Felipe da Jornada; |
| 347 | Using Ground-state and Excited-state DFT to Decipher 3d Dopant Defects in GaN Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For self-consistent calculations of excited states, we implement an occupation-constrained DFT (occDFT) in a ground-state DFT code. |
Peter Schultz ; Jesse Lutz; |
| 348 | Many-body Effects on The Ground-state Properties of Monolayer 1T’ WTe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we demonstrate that self-consistently updating wavefunctions within a static GW approximation (static COHSEX) can reproduce the band structure experimentally observed by angle-resolved photoemission spectroscopy (ARPES) without resorting to mechanisms beyond the quasiparticle picture. |
Jinyuan Wu ; BOWEN HOU ; Diana Qiu; |
| 349 | Band Structure and Excitonic Properties of Monolayer WSe2 in An All-electron QSGW^ Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we study the electronic band structure and optical absorption spectrum of monolayer WSe 2 using an all-electron quasiparticle self-consistent GW approach, QS GW^, in which the screened Coulomb interaction W^ is calculated by including ladder diagrams representing electron-hole interactions. |
Niloufar Dadkhah ; Walter R Lambrecht; |
| 350 | Probabilistic Forecast of Nonlinear Dynamical Systems with Uncertainty Quantification Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The connection provides a probabilistic generative model of dynamic mode decomposition and thus, uncertainty of predictions can be obtained. |
Yizi Lin ; Mengyang Gu ; Diana Qiu ; Victor Chang Lee; |
| 351 | Breaking Barriers: A Machine Learning Approach to Efficiently Explore The Free Energy Surface of Protein-surface Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we extend the MESA framework to efficiently sample adsorbed protein conformations through a modified training procedure and simulation protocol. |
Varun Gopal ; Sapna Sarupria ; Salman bin Kashif; |
| 352 | A Novel Machine Learning Framework for More Accurate Coarse Grained Free Energy Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Despite their appeal for their ability to accurately reproduce thermodynamics of the all-atom system, accurately capturing all structural correlations and other thermodynamic behavior remains a challenge. In this work, we address this issue by introducing a new conceptual framework for designing coarse grained models with machine learning. |
Blake Duschatko ; Xiang Fu ; Cameron Owen ; Yu Xie ; Albert Musaelian ; Tommi Jaakkola ; Boris Kozinsky; |
| 353 | Bayesian and Equivariant Force Fields for The Description of Metals in Their Bulk, Surface, and Nano-Scale Forms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: One method is a family of equivariant interatomic potential models (NequIP and Allegro) based on symmetry-preserving layer architectures that we use to achieve state-of-the-art accuracy and training efficiency for simulating atomistic. |
Cameron Owen ; Anders Johansson ; Yu Xie ; Boris Kozinsky; |
| 354 | Overcoming The Limits of Approximate Electronic Structure Models in Machine Learning Accelerated Materials Discovery Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Thus, when ML is used to accelerate computational screening, it often inherits the biases of the underlying method used to generate training data. I will describe our recent efforts to overcome these limits through three complementary approaches. |
Heather Kulik; |
| 355 | Accelerating Computational Chemistry and Materials Science Research with Azure Quantum Elements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk introduces Azure Quantum Elements (AQE), a new system for computational chemistry and materials science that combines the power of natural language AI assistance, artificial intelligence, high-performance computing, and quantum-classical workflows to accelerate scientific discovery. |
Martin Suchara; |
| 356 | Accelerating Materials Discovery Using Integrated Deep Machine Learning Approaches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an integrated deep machine learning (ML) approach that combines crystal graph convolutional neural networks (CGCNN) for predicting formation energies and artificial neural networks (ANN) for constructing interatomic potentials. |
Weiyi Xia ; Ling Tang ; Huaijun Sun ; Chao Zhang ; Kai-Ming Ho ; Gayatri Viswanathan ; Kirill Kovnir ; Cai-Zhuang Wang; |
| 357 | Equivariant Graph Neural Networks for Predicting Spin-Crossover Energy in Transition Metal Complexes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe the implementation of a two-step ML approach based on equivariant graph networks [arXiv:2102.09844v3]. |
Angel Albavera Mata ; Eric Fonseca ; Pawan Prakash ; Samuel Trickey ; Richard Hennig; |
| 358 | Incorporating Explicit Electrostatic Interactions in Machine Learning Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we revisit one of the earliest and simplest approaches, namely, machine learning local parameters (charges) that are incorporated into a simple functional form [1], which has recently found success in the context of van der Waals interactions [2]. |
Max Veit ; Miguel Caro; |
| 359 | Designing Coarse-Grained Representations for Soft Materials Using Attentive Message-Passing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe how Graph Neural Network (GNN) architectures, which are already commonly used for molecular property prediction, can be modified using attention functions coupled to the loss of information associated with the coarsening of a representation. |
John Maier ; Chun-I Wang ; Nicholas Jackson; |
| 360 | ML Gradients in Molecular Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we will describe research examples of exploiting ML surrogate functions, and in particular their gradients, accessed through differentiable programming in molecular simulations. |
Rafael Gomez-Bombarelli; |
| 361 | Transferable Diversity – A Data-driven Representation of Chemical Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will introduce a transferability framework and apply it to a controllable data-driven model for developing density functional approximations (DFAs) [1]. |
Stefan Vuckovic ; Tim Gould ; Bun Chan ; Stephen Dale ; Stephen Dale; |
| 362 | Active-Learning for Machine-Learned Interatomic Potentials; The Example of Strongly Anharmonic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For strongly anharmonic materials, it is crucial to capture rare anharmonic effects, such as the formation of intrinsic defects and dynamical precursors to phase transitions [1]. To expedite the training process for such rare events, we developed an active-learning scheme that utilizes molecular dynamics with MLIP (MLIP-MD) and incorporates a measure of uncertainty to identify qualitative deviations from the model’s trained region. |
Kisung Kang ; Christian Carbogno ; Matthias Scheffler; |
| 363 | Electronic Structures of Ternary Compounds GeSbTe Based on Machine Learning Empirical Pseudopotentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we present electronic structure calculations of ternary GST compounds using a machine learning empirical pseudopotential method (ML-EPM) [Kim and Son, arXiv:2306.04426 (2023)]. |
Sungmo Kang ; Rokyeon Kim ; Young-Woo Son; |
| 364 | Anharmonicity in Cubic Boron Arsenide: A Machine-learning Based Force-field Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we are going to present our machine-learning based force-field calculations for the dynamics and thermal transport of c-BAs. |
Martin Callsen ; Mei-Yin Chou; |
| 365 | Probing NV and SiV Charge State Dynamics Using High-voltage Nanosecond Pulse and Photoluminescence Spectral Analysis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we discuss the charge state dynamics of NV and SiV centers under high-voltage (HV) nanosecond pulse discharges. |
Artur Pambukhchyan ; Sizhe Weng ; Indu Aravind ; Stephen Cronin ; Susumu Takahashi; |
| 366 | Development and Applications of High-field NV-detected NMR-ESR Techniques Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will discuss about the recent development of our high-field NV-detected NMR and EPR techniques and their applications. |
Yuhang Ren ; Cooper Selco ; Dylan Kawashiri ; Michael Coumans ; Benjamin Fortman ; Louis Bouchard ; Karoly Holczer ; Susumu Takahashi; |
| 367 | Fast Optoelectronic Charge State Conversion of Silicon Vacancies in Diamond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We observe intense SiV – photoluminescence under hole-capture, measure the intrinsic conversion time from the dark SiV 2- to the bright SiV – to be 36.4(6.7)ms and demonstrate how it can be enhanced by a factor of 10 5 via optical pumping. |
Manuel Rieger ; Viviana Villafañe ; Lina Todenhagen ; Stephan Matthies ; Stefan Appel ; Martin Brandt ; Kai Muller ; Jonathan Finley; |
| 368 | Excited States in The Si G-center from First-Principles GW/BSE Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate the excited states of the Si G-center with the GW approximation and the Bethe-Salpeter Equation (BSE) approach. |
Arabi Seshappan ; Yihuang Xiong ; Bradford Barker ; Sinead Griffin ; Geoffroy Hautier ; David Strubbe; |
| 369 | Solid State Defect Emitters with No Electrical Activity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we demonstrate on a particular defect in 4H silicon carbide by means of advanced ab intitio calculations that a yet unrecognized class of point defects exists which are optically active but electrically inactive in the ground state. |
Ádám Gali; |
| 370 | First-principles Investigation of Near Surface Donor-acceptor Pairs in Silicon Carbide Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our results indicate that the (2×1) hydrogen terminated surface is a promising surface termination, as it doesn’t introduce any surface states in the bandgap and causes minor changes to the DAP properties, compared to those in the bulk; specifically, we only observe a slight increase in both the zero-phonon line energies and the Huang-Rhys factors. |
Anil Bilgin ; Ian Hammock ; Hannes Bernien ; Alexander High ; Giulia Galli; |
| 371 | Quantifying Phosphorous Levels in Ultrathin Si Films Using Second Harmonic Generation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Non-destructive assessment of dopant concentration plays a pivotal role in contemporary semiconductor manufacturing. In this investigation, we introduce an inventive method for appraising the dopant concentration in doped Si thin films (DSTF) utilizing second harmonic generation (SHG). |
Ting Yu Yen ; Yu-Hsiang Huang ; Meng-Ting Shih ; Wei-Ting Chen ; Tzu-En Huang ; Hua-Hsing Liu ; Kung-Ming Hung ; Kuang-Yao Lo; |
| 372 | First-principles Study of Persistent Spin Helix on OH-terminated Diamond, Si, and Ge Surfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The stability and reduced chemical reactivity of semiconductors largely depend on their surface termination methods. Surface termination studies have been conducted on … |
Hana Pratiwi Kadarisman ; Naoya Yamaguchi ; Fumiyuki Ishii; |
| 373 | Dispersive Sensing of An STM-Tip Induced Quantum Dot in P-doped Si(100) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This reduced overhead presents a new non-destructive method of characterization of materials that can be employed in QIS applications. As a demonstration of this capability, we present spectroscopic measurements on a series of Si(100) samples doped with varying concentrations of phosphorus ( ND ~10 17 to 10 19 cm -3). |
Jonathan Marbey ; Michael Dreyer ; Matthew Brooks ; Yun-Pil Shim ; Robert Butera; |
| 374 | Photo-induced Charge State Dynamics of The Neutral and Negatively Charged Silicon Vacancy Centers in Room-temperature Diamond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we use multi-color confocal microscopy and density functional theory to examine photo-induced SiV recombination from neutral (SiV0), to single (SiV-), to double-negatively charged (SiV2-) over a broad spectral window in chemical-vapor-deposition diamond under ambient conditions. |
Carlos Meriles ; Guadalupe Garcia Arellano ; Gabriel Lopez Morales ; Johannes Flick ; Neil Manson ; Alexander Wood; |
| 375 | Charged Defects in Germanium: A First-Principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we employ Density Functional Theory and beyond to study the structural and electronic properties of suspicious charged defects (vacancy, substitutional, and interstitial) in Ge. |
Sandip Aryal ; Enrique Batista ; Gaoxue Wang; |
| 376 | Characterising Arsenic Dopant Incorporation in Germanium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present new work investigating the conductivity and confinement of arsenic in germanium with parallels to our similar recent results in silicon [2,3]. |
Rebecca Conybeare ; Procopios Constantinou ; Taylor Stock ; Neil Curson ; Vladimir Strokov ; Gabriel Aeppli ; Steven Schofield; |
| 377 | Using High-pressure Conditions to Access Novel Structures and Engender Magnetic Control in Lanthanide Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we describe our multimodal approach combining high-pressure synthesis with spectroscopy and calculations to bring new chemical insight into the discovery of materials containing lanthanides primed to exhibit exotic magnetic behaviors. |
Alison Altman ; Ebube Oyeka ; Ryan O’Shea; |
| 378 | Resonant Inelastic X-ray Scattering Beyond The SASE Resolution Limit Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we demonstrate that by correlating the measurements of the SASE x-ray spectrum and the RIXS signal, combined with dynamic kernel deconvolution using differentiable programming with a neural surrogate, we can achieve electronic structure resolutions substantially higher than that normally afforded by the bandwidth of the incoming x-ray beam. |
Alessandro Forte ; Sam Vinko ; Justin Wark ; Thomas Preston ; Marion Harmand ; Danae Polsin ; Oliver Humphries ; Thomas Gawne; |
| 379 | Observations of Twinning in Iron Ramp-compressed Through The Α-ε Phase Transition Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: In situ x-ray diffraction experiments of single crystal iron ramp-compressed along the [100] axis at 4 GPa/ns through the α-ε phase transformation at 13 GPa were performed at the … |
James Hawreliak ; Stefan Turneaure; |
| 380 | Laser Ablation Physics and Hydrodynamic Code Simulation Validation from Picosecond to Nanosecond Pulse Duration Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report on a series of experiments spanning multiple energy regimes ranging from microJoules to hundreds of Joules and pulse lengths ranging from picosecond to nanosecond. |
Sophie Parsons ; Michael Armstrong ; Harry Radousky ; Ross Turner ; Ka Ming Woo ; Paulius Grivickas ; Alison Ackerman ; Sonny Ly ; Rick Spielman ; Javier Garay ; Farhat Beg; |
| 381 | Phase Transitions in Aluminum Under Shock-ramp Compression Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will review the experimental method and present preliminary results from analyses of velocimetry data. |
Jean-Paul Davis; |
| 382 | Pressure-induced Metallization and Isostructural Transitions in MoS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We observe discontinuous changes in Raman spectra and synchrotron x-ray diffraction patterns which provide evidence for isostructural phase transitions. |
Azkar Saeed Ahmad; |
| 383 | In-situ High-pressure Neutron Scattering Study of Ice Phases Ih, II, III and VI Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We observed large broadening of the intra-molecular H-O-H bending mode for the hydrogen-ordered and -disordered ice phases, which is explained by the Fermi resonance coupling between the overtone of the librational band and the bending mode of water. |
Alexander Kolesnikov ; Yongqiang Cheng ; Bowen Han ; Jamie Molaison ; Antonio dos Santos; |
| 384 | High Stability of Ba3(ZnB5O10)PO4 Under Pressures Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Ba3(ZnB5O10)PO4 (BZBP) stands out as a unique nonlinear optical material, notably as the only one devoid of Beryllium (Be), and it maintains transparency across an extensive range … |
Yuejian Wang ; Sidharth Menon ; Wei-lin Zhou ; Prathisha Kanthan ; Matthew Kozel Matthew Kozel ; Dongzhou Zhang; |
| 385 | Progress in Toroidal Diamond Anvil Fabrication for Use at The Upgraded Advanced Photon Source Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present the recent developments in the fabrication of toroidal anvils. |
Pedro Mercado Lozano ; Rostislav Hrubiak ; Daniel Haskel ; Gilberto Fabbris; |
| 386 | Pressure-induced Structural Transitions at Low Temperature Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, several selected systems were in situ studied, including powder and single crystal samples, under high pressure using lab base and synchrotron x-ray diffraction (XRD) techniques in diamond anvil cell at ambient temperature and low temperature conditions, will be presented. |
Lisa Luhong Wang Liu ; Arthur Haozhe Liu; |
| 387 | Strength and Structure of Ce Up to 300GPa Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using bevelled and toroidal DACs, we have statically compressed Ce to multi-megabar conditions and observe changes in the axial ratio and abnormal compressive behavior. |
Christian Storm ; James McHardy ; Earl O’Bannon ; Matthew Duff ; Simon MacLeod ; Evgeny Plekhanov ; Malcolm McMahon; |
| 388 | Vibrational Dynamics of Hydrazine to 50 GPa Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Vibrational Dynamics of Hydrazine to 50 GPa. |
Roma Ripani ; Fatemeh Safari ; Zhenxian Liu ; Muhetaer Aihaiti ; Stephen Gramsch ; Russell Hemley; |
| 389 | Prize Talk: Dissertation Award in Statistical and Nonlinear Physics: Spiking at The Edge Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we show how boundaries can generate and protect spiking when the reacting components can spread out: even arbitrarily weak diffusion can cause spiking at the edge between two non-excitable media. |
Colin Scheibner ; Hillel Ori ; Adam Cohen ; Vincenzo Vitelli; |
| 390 | Prize Talk: Leo P. Kadanoff PrizeThe Statistical Physics of Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As large-scale data on these networks has become available in recent decades, a new science of networks has grown up combining observations and theory and drawing heavily on ideas from physics — and particularly statistical physics — to shed light on systems ranging from bacteria to the whole of human society. This talk will give an introduction to this rapidly-growing interdisciplinary field and explain some its best known results and recent discoveries, and what they can tell us about the way the world works. |
Mark Newman; |
| 391 | Prize Talk: Lars Onsager PrizeSymmetries, Broken Symmetries and Tissue Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using generalized hydrodynamic theory, I will describe how a nematic epithelium can be totally at rest on a narrow stripe and spontaneously adopt a shearing motion on broader stripes. |
Jacques Prost; |
| 392 | Prize Talk: Aneesur Rahman Prize for Computational Physics. Dualities for Strong Electron Correlation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present proof of principle applications of the theory to model spin systems where the interaction strength can be easily tuned and encompass interesting physics. |
Gustavo Scuseria; |
| 393 | Prize Talk: Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics: Numerical Relativity, Gravitational Waves, and Fundamental Physics with Charged Black Holes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will introduce the field of numerical relativity, discipline that develops and applies computational techniques to solve the equations of general relativity. |
Gabriele Bozzola; |
| 394 | Ab Initio Approach for Exciton-phonon Interactions and Exciton Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Subsequently, we will present treatments to study statical observables that can predict carrier relaxation and phonon-modulated optical response. |
Marco Bernardi ; Davide Sangalli ; Hsiao-Yi Chen; |
| 395 | First-principles Ultrafast Phonon Dynamics By Solving The Real-time Boltzmann Transport Equation with Adaptive Multirate Time Stepping Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we interface the PERTURBO code [1] with the SUNDIALS library [3] to efficiently advance coupled electron and phonon rt-BTEs in time. |
Jia Yao ; Ivan Maliyov ; David Gardner ; Carol Woodward ; Marco Bernardi; |
| 396 | Ultrafast Dynamics and Dichroism of Chiral Valley Phonons in Monolayer MoS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report the emergence of valley-polarized phonon populations in monolayer MoS 2 that can be selectively excited at either the K or K’ valleys depending on the light helicity. |
Yiming Pan ; Fabio Caruso; |
| 397 | Ultrafast Photo-induced Lattice Dynamics in MoTe_2 Studied Using Ab-initio MD Simulations and MeV Ultrafast Electron Diffraction (MUED) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we performed ab-initio MD simulations of laser-excited MoTe_2 in the 1T’ and T_d phases (which differ by stacking) and some mixed phases involving stacking faults. |
Tobias Zier ; Sumit Khadka ; Sean Guthrie ; M. Hasan Doha ; Junjie Li ; Mikhail Fedurin ; Mark Palmer ; Hugh Churchill ; Byron Freelon ; David Strubbe; |
| 398 | First-principles Characterization for The Nitrogen Dimer Electronic Free Energy Surface Within The Free-energy Born—Oppenheimer Approximation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate the free energy surface for the nitrogen dimer within the free-energy Born—Oppenheimer (FEBO) approximation. |
William Van Benschoten ; Hayley Petras ; James Shepherd; |
| 399 | Light Induced Phase Transitions in GeTe and SnSe Monochalcogenides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will describe the reaction path and evaluate the critical fluence and the possible decay channels after photoexcitation. |
Matteo Calandra ; Stefano Mocatti ; Matteo Furci ; Giovanni Marini; |
| 400 | Designing Active Spaces with Periodic-like Properties for Charge Transport in Multiconfigurational Nanoscale Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will demonstrate design principles for creating active spaces for charge transport that maintain periodic-like characteristics and that can capture quantum transport phenomena in nanoscale electronics such as conductance decay reversals. |
Erik Hoy ; Andrew Sand ; Jamie Clapp; |
| 401 | Ab Initio Excited State Forces in The Study of Self-trapped Excitons and Coherent Phonon Generation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By relaxing from polaronic-like distortions we found an STE that shows absorption peaks redshifted about a few eV. This illustrates a novel and efficient approach to study STEs at an ab initio level. |
Rafael Del Grande ; David Strubbe; |
| 402 | Fully Relativistic First-principles Calculation By Using Extended Hubbard Energy Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present band structure results, particularly focusing on Bi 2Se 3, which exhibits substantial spin-orbit coupling. |
Wooil Yang ; Young-Woo Son; |
| 403 | Progress Towards A More Efficient Denisty Matrix Quantum Monte Carlo Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present our work in modifying the density matrix quantum Monte Carlo (DMQMC) algorithm, which samples the density matrix for the electronic Hamiltonian across a range of temperatures. |
Gabriel Smith ; William Van Benschoten ; James Shepherd; |
| 404 | Towards Combining Dynamical Mean-field Theory with Diagrammatic Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we explore how DMFT can be turned into a numerically controlled method by systematically adding to the DMFT approximation the higher order Feynman diagrams order by order using the diagrammatic Monte Carlo method. |
Stephan Humeniuk ; Gabriel Kotliar ; Kristjan Haule; |
| 405 | Non-linear Optics and Exciton Condensation in Low-dimensional Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Examples of different non-linear phenomena will be given, including second harmonic generation, spontaneous parametric down-conversion [1], and shift currents. I will describe how excitons and the coupling between excitons changes the origins of these non-linear phenomena, in comparison with the independent particle picture. |
Su Ying Quek; |
| 406 | Excitonic Effects in Nonlinear Optical Responses: Diagrammatic Approach, Exciton-state Formalism and First-principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we develop an ab initio approach to calculate second-order and third-order nonlinear responses with excitonic effects in an exciton-state basis, going beyond the independent-particle approximation. |
Jiawei Ruan ; Yang-hao Chan ; Steven Louie; |
| 407 | Ab Initio Optical Absorption Spectra for Excitonic Insulators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Excitonic insulators are a strongly correlated phase of matter whose electronic ground state is a condensate of electron-hole pairs, which may be viewed as a BCS-like state in a certain limit. In this talk, we present an ab initio framework for determining the optical absorption spectrum for this phase. |
James Wu ; FANG ZHANG ; Steven Louie; |
| 408 | Strongly Localized Exciton States in Layered BiI3: From Bulk to Monolayer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we carry out a detailed theoretical study of the electronic and optical properties of bulk and monolayer bismuth triiodide BiI 3, a layered metal halide, using the ab initio GW+BSE scheme with a full spinorial formulation. |
Jorge Cervantes-Villanueva ; Fulvio Paleari ; Alberto Garcia-Cristobal ; Davide Sangalli ; Alejandro Molina-Sanchez; |
| 409 | Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance By Property-Based Genetic Algorithm Optimization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we conduct inverse design of the crystal packing of tetracene using a genetic algorithm (GA) with a fitness function tailored to simultaneously optimize the SF rate and the lattice energy. |
Noa Marom ; Rithwik Tom ; Siyu Gao ; Imanuel Bier ; Josef Michl ; Kaiji Zhao ; Yi Yang ; Eric Buchanan ; Alexandr Zaykov ; Zdeněk Havlas; |
| 410 | Excitonic Band Topology in Two-dimensional Topological Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, it is still not clear how the single excitonic band topology is affected by the underlying conduction and valence band topology which ultimately leads to the TEC state. In this work, we study this interplay of excitonic and topological effects using the ab initio GW plus Bethe-Salpeter equation approach. |
Gurjyot Sethi ; Feng Liu ; Steven Louie; |
| 411 | Ab Initio GW-Bethe-Salpeter Equation Approach Using Optimally Tuned Range-Separated Hybrid Functionals and Non-Uniform Reciprocal Space Sampling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present absorption spectra and excited state properties, including exciton binding energies, for prototypical semiconductors and halide perovskites computed using the GW-BSE framework with a WOT-SRSH starting point, solving the BSE with a dense nonuniform reciprocal space sampling. |
Stephen Gant ; Antonios Alvertis ; Guy Ohad ; Marina Filip ; Zhenglu Li ; Leeor Kronik ; Jeffrey Neaton; |
| 412 | Moiré Effect on The Higher-energy Excitonic States in WSe2/WS2 Superlattice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While most moiré exciton studies to date have focused on the lowest energy excitations, our study here extends the exploration to the higher energy excited-state excitons. We present a first-principles study on the electronic and optical properties of these higher energy excitons in WS 2/WSe 2 moiré heterostructure utilizing the GW plus Bethe-Salpeter equation ( GW-BSE) calculation combined with the recently developed pristine unit-cell matrix projection (PUMP) method. |
Woochang Kim ; Mit Naik ; Steven Louie; |
| 413 | Effect of Scattering and Recombination on Photocurrent in Non-centrosymmetric Systems from Ab-initio Density Matrix Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we show, by building on our recent development of a general-purpose ab-initio real-time density-matrix dynamics approach that includes various quantum scattering channels [1] and takes into account the effect of recombinations, the further development of the method for computing transient and steady-state photocurrents. |
Rafi Ullah ; Junqing Xu ; Ravishankar Sundararaman ; Yuan Ping ; Zihao Bai; |
| 414 | Exciton-enhanced Electrooptic Effect in GaN: A Time-dependent GW Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, based on an ab initio time-dependent adiabatic GW approach, we investigate the modifications in the optical absorption induced by a DC electric field in gallium nitride (GaN), which is a wide bandgap semiconductor with numerous practical applications, particularly in power devices. |
Weichen Tang ; CHEN HU ; Jiawei Ruan ; Steven Louie; |
| 415 | Many-Body Enhancement of High-harmonic Generation in Monolayer MoS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present here an ab initio many-body method based on the real-time propagation of the non-equilibrium Green’s function with the GW self energy to the study of nonperturbative HHG. |
Victor Chang Lee ; Lun Yue ; Mette Gaarde ; Yang-hao Chan ; Diana Qiu; |
| 416 | Light-induced Shift Current Vortex Crystals in Moiré Heterobilayers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report investigation of light-induced shift currents in the WSe 2/WS 2 moiré superlattice. |
CHEN HU ; Mit Naik ; Yang-hao Chan ; Jiawei Ruan ; Steven Louie; |
| 417 | Machine Learning The Hohenberg-Kohn Map to Electronic Excited States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we show that multistate density and energy functionals can be constructed via machine learning. |
Yuanming Bai ; Leslie Vogt-Maranto ; Mark Tuckerman ; William Glover; |
| 418 | Equivariant Neural Network for Lattice Models in Condensed Matter Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we develop a scalable ENN force-field model that incorporates the D4 point group of the square-lattice Holstein model and applied it to study large-scale coarsening dynamics of charge density waves. |
Gia-Wei Chern ; Yunhao Fan; |
| 419 | Improving The Accuracy of Machine-Learning-Based Exchange Correlation Functionals for Predicting Electronic Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the current DeePKS model is solely trained on energy and atomic forces, resulting in unsatisfactory performance in electronic properties like energy bands. In this study, we add the Hamiltonian matrix, as well as its eigenvalues and eigenvectors, into the loss function of the DeePKS model, and carry out tests in molecular systems like water clusters. |
Xinyuan Liang ; Mohan Chen; |
| 420 | Computational Graph Representation of Multiloop Feynman Diagrams Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a novel computational framework, representing Feynman diagrams as computational graphs—a key structure in deep learning. |
Tao Wang ; Pengcheng Hou ; Daniel Cerkoney ; Zhiyi Li ; Xiansheng Cai ; Kun Chen; |
| 421 | Machine Learning Many-Body Green’s Functions for Molecular Excitation Spectra Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a machine learning (ML) framework for predicting Green’s functions of molecular systems, from which photoemission spectra and quasiparticle energies at quantum many-body level can be obtained. |
Tianyu Zhu ; Christian Venturella ; Christopher Hillenbrand ; Jiachen Li; |
| 422 | Machine-learning Tight-binding Model for Large-scale Electronic-structure Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Following up on our previous work on a dynamic tight-binding (TB) model [1], we present an approach utilizing ML techniques in order to investigate the accuracy and computational cost of the approach. |
Martin Schwade ; David Egger; |
| 423 | Machine Learning The Electronic Structure of Molecules Via The One-body Reduced Density Matrix Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a new paradigm. |
Xuecheng Shao ; Mark Tuckerman ; Michele Pavanello; |
| 424 | Transport Mechanism in Lithium Thiophosphate Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will show how we build machine learning potentials targeting state-of-the-art DFT references (PBEsol, SCAN, and PBE0), to study the electrical and thermal conductivity of all the known phases of Li 3PS 4 (α, β and γ), for large system sizes and timescales. |
Davide Tisi ; Lorenzo Gigli ; Federico Grasselli ; Michele Ceriotti; |
| 425 | Using Machine Learning to Establish The Importance of High-Level Electronic Structure: Elucidating The Role of Hydrogen Bonding in The Optical Spectroscopy of The Solvated Green Fluorescent Protein Chromophore Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By leveraging transfer learning, we show how to construct machine-learned models to accurately predict high-level electronic structure excitation energies and optical spectra of a chromophore in solution. |
Christine Isborn ; Thomas Markland ; Michael Chen ; Yuezhi Mao ; Andrew Snider ; Prachi Gupta ; Andres Montoya-Castillo ; Tim Zuehlsdorff; |
| 426 | Reduced-density-matrix Functional Theory, Many-body Quantum Resources, and Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Reduced-density-matrix functional theory (RDMFT) is based on a bijective map between the wave function of an electronic or a bosonic system and the corresponding one-particle reduced density matrix (1-RDM) for ground states. We show that this map can be used to develop a functional-theoretical framework for quantum information. |
Carlos Benavides-Riveros ; Tomasz Wasak ; Alessio Recati ; Luis Colmenarez; |
| 427 | Machine Learning-based Compression of Quantum Many Body Physics: PCA and Autoencoder Representation of The Vertex Function Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we use Principal Component Analysis (PCA) and a deep convolutional autoencoder to derive compact, low-dimensional representations of the vertex functions derived using the functional renormalization group for the two dimensional Hubbard model, a paradigmatic theoretical model of interacting electrons on a lattice. |
Jiawei Zang ; Andrew Millis ; Matija Medvidović ; Dominik Kiese ; Domenico Di Sante ; Anirvan Sengupta; |
| 428 | Learning The Density Matrix, A Symmetry Rich Encoding of The Electronic Density Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present the architecture of our models, as well as the results obtained in some common benchmarks, which are very similar to the state of the art grid-based predictions. |
Pol Febrer ; Arghya Bhowmik ; Miguel Pruneda ; Alberto Garcia ; Peter Jorgensen; |
| 429 | Circumventing The Many-body Problem By Learning The Two-body Reduced Density Matrix Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an alternative that focuses on the two-body reduced density matrix (2-rdm) as a central quantity to be targeted by machine learning. |
Jessica A. Martinez B. ; Xuecheng Shao ; Michele Pavanello; |
| 430 | Scaling Law for The Onset of Solidification Under Quasi-Isentropic Compression Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We give suggestions on future studies to test and further refine the scaling law. |
Philip Myint ; Dane Sterbentz ; Justin Brown ; Brian Stoltzfus ; Jean-Pierre Delplanque ; Jonathan Belof; |
| 431 | Predicting Entropy of Liquids at Extreme Conditions By Thermodynamic Integrations with Machine-learning Force Fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a computationally inexpensive ab initio approach for computing liquid entropies with density functional theory (and possibly beyond) level accuracy. |
Kwangnam Kim ; Stanimir Bonev; |
| 432 | Impact of Longitudinal Spin Fluctuations on The Structure of Stable Iron Phase Under Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We shall report phase diagram and properties of iron under conditions of the Earth core and beyond using direct DFT-LSF MD simulations as well as the MD simulations with the machine learning potential created using the data from the DFT-LSF MD runs. |
Anatoly Belonoshko ; Oleg Peil ; Andrei Ruban ; Sergei Simak ; Grigory Smirnov; |
| 433 | Applying An Explicit Temperature-dependent Generalized Gradient Approximation to Warm Dense Matter: Thermal PBE Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using the methodology of Kozlowski et al. [1] to extend the temperature dependence of the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, we implement the thermal equivalent of the PBE functional (tPBE) in a plane wave code to study the equilibrium properties such as energies, pressures, and forces of warm dense matter using density functional theory and linear-response properties such as the electrical conductivity, dynamic structure factor using time-dependent density functional theory. |
Kushal Ramakrishna ; Mani Lokamani ; Attila Cangi; |
| 434 | Combined Self-consistent DFT+U and Quantum Monte Carlo Investigation of The High Pressure Spin Transition in Ferropericlase Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we use a self-consistently calculated LDA+U approach to generate trial wave functions for subsequent diffusion quantum Monte Carlo calculations to investigate the ground state properties and spin transition in ferropericlase using an explicitly many-body method that more accurately captures electron correlations. |
joshua townsend ; Hannah Bausch ; Steven Jacobsen; |
| 435 | Reproducibility and Nonlinear Effects in TDDFT Simulations of Stopping Power in Warm Dense Matter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: After assessing reproducibility across codes and scrutinizing best practices for the case of alpha particle stopping in warm dense hydrogen, we consider nonlinear effects in the form of deviations from Z 2 scaling between proton and alpha stopping in warm dense carbon and aluminum. |
Alina Kononov ; Katarina Nichols ; Suxing Hu ; Alexander White ; Andrew Baczewski; |
| 436 | Electrical Resistivity and Thermal Conductivity of Iron-Hydrogen Alloys at Earth’s Core Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we investigated the thermal transport properties of the hexagonal close packed (hcp) Fe doped with varying H content at Earth’s core conditions, corresponding to pressures of about 130 and 300 GPa and temperatures of 4000 and 6000 K. Starting from molecular dynamic simulations, we verified that Fe-H alloys maintain superionic phase at Earth’s core conditions, where H diffuse freely in solid Fe framework. |
Cong Liu ; Ronald Cohen; |
| 437 | Electronic Phase Transitions in Solids Under Extreme Compression Studied By Hybrid DFT, DFT+U and GW Approaches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our prior investigations using density functional theory (DFT) showed semiconductor → semimetal → metal → semimetal transitions in diamond structure silicon, and a metal → insulator transition in hcp cobalt, due to electride-like behavior. To improve on these DFT-PBE calculations, we use the hybrid HSE and DFT+U approaches, along with the beyond-DFT GW approximation, to identify more accurately the critical pressures for phase transitions of silicon and cobalt. |
Md Mehdi Masud ; Bradford Barker ; David Strubbe; |
| 438 | Nonresonant Electronic Raman Scattering in Nonequilibrium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We apply a functional derivative method to calculate the nonresonant Raman scattering response function of nonequilibrium strongly correlated electrons in a pump-probe experiment. |
Oleh Matvyeyev ; James Freericks; |
| 439 | Leveraging Machine-Learned Interatomic Models for Quantum Accurate Carbon Melt Line Prediction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: First principles approaches have been previously deployed to estimate this phase boundary, but the associated computational costs preclude reaching necessary spatiotemporal scales. Efforts have been made to use classical interatomic models to overcome this challenge, but the underlying functional forms preclude accurate description of complex molten carbon phases. |
Yanjun Lyu ; Sorin Bastea ; Sebastien Hamel ; Rebecca Lindsey; |
| 440 | Validating Spin-Orbit QMC for Equation of State Calculations of Heavy Elements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The goal of this work is to benchmark and validate the use of SODMC for equation of state calculations of f-electron systems. |
Raymond Clay ; Cody Melton ; joshua townsend ; Luke Shulenburger; |
| 441 | Diamond Precipitation in Warm Dense Titanium Carbide Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We construct a series of Ti-C convex hulls from ambient to multi-megabar pressures to explore the structural features which occur in dense Ti-C mixtures, focusing on diamond-like motifs arising in binary phases [2]. |
Katerina Hilleke ; Valentin Karasiev ; Suxing Hu; |
| 442 | Chiral Phononics: Controlling Magnetic Order with Phonon Angular Momentum Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In dielectric materials, the orbital motions of the ions generate atomistic charge currents and therefore a magnetic moment carried by the chiral phonon [1,2]. In this talk, I show that chiral phonons are able to induce giant effective magnetic fields in solids when driven with an ultrashort laser pulse, and I present two examples of how these fields can be utilized to control the magnetic order of materials. |
Dominik Juraschek; |
| 443 | Phonon-induced Magnetization and Its Reciprocity: Effects of Geometrical Phase and Nonlinearity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we reveal the inherent nonlinearity of the reciprocal processes. |
Yafei Ren ; Xiaowei Zhang ; Daniyar Saparov ; Chong Wang ; Cong Xiao ; Bangguo Xiong ; Ting Cao ; Mark Rudner ; Di Xiao ; Qian Niu; |
| 444 | Intrinsic Vibrational Angular Momentum As Nonadiabatic Effects in Noncollinear Magnetic Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that in noncollinear magnetic molecules, nonadiabatic (dynamical) effects due to the electron-vibron coupling are time-reversal symmetry breaking interactions for the vibrational field. |
Francesco Mauri; |
| 445 | Adiabatic Dynamics of Coupled Spins and Phonons in Magnetic Insulators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we discuss our recent advances in the methodology addressing the coupled adiabatic dynamics of phonons and magnons in magnetic insulators [1,2]. |
Shang Ren; |
| 446 | Spin-Orbit Induced Linear Magnon-phonon Coupling in 2D Van Der Waals Magnets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By means of a supercell approach within Density-Functional Theory we provided, to the best of our knowledge, the first ab initio computation of the SOC-induced spin-lattice couplings in a real material. |
Tommaso Gorni; |
| 447 | Model Self-energies for Dynamical Correlations in Transition-metal Monoxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Given the complexity of these methods, actual calculations require expensive numerical implementations that may also hinder the interpretation of the underlying physics or limit the number of orbitals that can be treated as correlated. Motivated by the success of a recent approach to study local correlations in metals via a simple dynamical self-energy, in this work we propose its generalization to spin-polarized cases, and apply this framework to the study of the antiferromagnetic insulating phases of transition-metal monoxides MnO, FeO, CoO and NiO, considered as prototypical materials for beyond-DFT approaches. |
Mario Caserta ; Tommaso Chiarotti ; Marco Vanzini ; Nicola Marzari; |
| 448 | Self-consistent Quantum Defect Embedding Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Despite several successes of QDET in describing the electronic properties of point-defects, this framework becomes inaccurate when a large hybridization exists between the electronic states of the bulk and those of the defect, or when the effective screened interaction of the active space is frequency dependent. We present a method to solve these problems, which includes a self-consistent treatment of the host and the defect through the iterative computation of the screening in the active space and in the entire system. |
Siyuan Chen ; Marco Govoni ; Giulia Galli; |
| 449 | Energies and Spectra of Solids from Dynamical Hubbard Functionals and The Algorithmic-inversion Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present the self-consistent implementation of the framework and apply it to study the spectral, thermodynamic, and vibrational properties of SrVO 3. |
Tommaso Chiarotti ; Andrea Ferretti ; Nicola Marzari; |
| 450 | DFT + Embedded DMFT Study of Doped Rare-Earth Nickelates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To study the effects of doping on the phase diagram boundaries and on the electronic properties of the ground state, we perform self-consistent density functional theory (DFT) and embedded dynamical mean-field theory (eDMFT) calculations on La 1-xSr xNiO 2, for a range of doping (x). |
Nicholas Corkill ; Gheorghe Pascut ; Khandker Quader; |
| 451 | Design Decisions in The Creation of Parameter Free Embedding Theories Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The development of parameter-free Quantum Embedding methods for the simulation of real materials requires design decisions ranging from the choice of spatial basis functions to … |
Emanuel Gull; |
| 452 | Understanding Effective Model Derivation for An FeAl0 Point Defect in AlN Using Ab-initio Quantum Monte Carlo Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A common approach to deriving effective models for solid-state systems is downfolding from a density functional theory (DFT) electronic structure to a minimal active space, where interactions are screened in the constrained random phase approximation (cRPA) [2]. |
Kevin Kleiner ; Cyrus Dreyer ; Lucas Wagner; |
| 453 | Computing The Hall Conductivity of Strained Sr2RuO4 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using a simple tight-binding model, the behavior of the Hall number under strain was related to that of the scattering rates [1]. |
Fabian Kugler ; Lorenzo Van Munoz ; Sophie Beck ; Jason Kaye ; Antoine Georges; |
| 454 | Comparison of Quantum Embedding Methods on Fe Impurity in AlN Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: [3] In this work, we apply both DMET with the Pyscf code and QDET as implemented within the West code to the Fe impurity in AlN, systematically assessing the influence of methodological parameters and comparing vertical excitation energy predictions. |
Leon Otis ; Laura Gagliardi ; Giulia Galli; |
| 455 | Understanding The Many-body Electronic Structure of The Nitrogen-vacancy Center in Diamond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work, we combine first-principle generalized DFT calculations with an in-house extended Hubbard model to describe the defect many-body energy states. |
Nathalie Vast ; Alan CUSTODIO DOS REIS SOUZA ; Mariya ROMANOVA ; Michele Casula ; Jelena Sjakste; |
| 456 | Towards Real-time TDDFT for Excitons in Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In linear response, simple long-range corrected (LRC) functionals can qualitatively capture excitonic features in optical spectra; moreover, dielectrically screened hybrid functionals achieve excellent agreement with the Bethe-Salpeter equation at a fraction of the computational cost. Here we discuss, for a two-dimensional model solid, how these approaches carry over to the real-time domain and into the nonlinear, ultrafast regime. |
Carsten Ullrich; |
| 457 | Wigner-Seitz Truncated TDDFT Approach for The Calculation of Exciton Binding Energies in Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we study the role of the Coulomb interaction in the calculations concerning excitonic effects within the TDDFT 2. |
Mikel Arruabarrena Larrarte ; Aritz Leonardo ; Andres Ayuela; |
| 458 | High Harmonic Generation in VO2: First Principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We studied the effect of High Harmonic Generation (HHG) in VO 2 in the insulating (M 1) phase by using Time-Dependent Density-Functional Theory (TDDFT) with the exchange-correlation (XC) potential obtained with Dynamical Mean-Field Theory (DMFT). |
Didarul Alam ; Michael Chini ; Volodymyr Turkowski; |
| 459 | Hubbard-corrected Liouville-Lanczos TDDFT for Accurate Modeling of Spin-wave Excitations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Leveraging the efficiency of time-dependent density functional theory (TDDFT), we enhance the accuracy of magnon predictions in transition-metal (TM) compounds by incorporating Hubbard corrections. |
Iurii Timrov ; Luca Binci ; Nicola Marzari; |
| 460 | Real-time Proton-induced Electron and Ion Dynamics in MgO Slab Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this project, we use real-time time-dependent density functional theory, which provides a unified framework for ion-induced electron excitation and the initial stages of nuclear damage, to investigate the response of MgO to proton irradiation. |
Yifan Yao ; Andre Schleife; |
| 461 | First Principles Investigations of NV-like Centers in Oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Leveraging a high-throughput first principles workflow 2, we predict that MgO can host NV-like centers with favorable electronic and optical properties. Using time-dependent density functional theory 3, we find that these defects have a stable spin triplet state, and we report their absorption, emission, and zero-phonon lines. |
Vrindaa Somjit ; Joel Davidsson ; Yu Jin ; Giulia Galli; |
| 462 | Exploration of The Optical Properties of Point Defects in Semiconductors and Insulators Using Time-dependent Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I will present the study of the properties of several point defects using TDDFT, including the negatively charged nitrogen-vacancy center in diamond, the neutral silicon-vacancy center in diamond, the neutral divacancy center in silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. |
Yu Jin; |
| 463 | Accurate Defect Electronic Structure from Non-empirical Range-separated Hybrid Functionals: The Case of Oxygen Vacancies in ZnO Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss the implications for broader application of the WOT-SRSH approach and the transferability of bulk nonempirical parameters to defects in other systems. |
Sijia Ke ; Stephen Gant ; Leeor Kronik ; Jeffrey Neaton; |
| 464 | Excited-State Dynamics and Optically Detected Magnetic Resonance of Solid-State Spin Defects from First-Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, first-principle tools for modeling ODMR contrast under external fields are not yet available, due to the complex dynamical processes, including optical excitation, and radiative and nonradiative excited-state relaxations. Therefore, we developed first-principles spin-dependent ODMR simulation method through solving kinetic master equation, with radiative, internal conversion and intersystem crossing (ISC) rates computed from first-principles, under microwave and magnetic fields. |
Kejun LI ; Vsevolod Dergachev ; Ilya Dergachev ; Shimin Zhang ; Sergey Varganov ; Yuan Ping; |
| 465 | Attosecond Electron Dynamics in Floquet Phases Probed with Time-resolved ARPES from TDDFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose to employ attosecond pulse train probes with the same temporal periodicity as the Floquet-dressing pump pulse, allowing both attosecond sub-laser-cycle resolution, and a projection of Tr-ARPES spectra on the Floquet bands. |
Ofer Neufeld ; Hannes Huebener ; Umberto De Giovannini ; Angel Rubio; |
| 466 | Accurate Variational Simulation of Lattice Bosons with Neural Quantum States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a Jastrow Ansatz dressed with translationally equivariant many-body features generated by a deep neural network. |
Zakari Denis ; David Clément ; Giuseppe Carleo; |
| 467 | Tensor Network Algorithims for Simulating Many-Body Open Quantum Systems in Two Dimensions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, a tensor network aglorithm based on the infinite projected entangled pair operator (iPEPO) ansatz detailed in Ref. |
Jack Dunham; |
| 468 | Temperature Optimization for Parallel Tempering in Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We benchmark a parallel tempering method for the variational optimization of neural networks to approximate ground states of many-body quantum systems. |
Conor Smith ; Tameem Albash ; Quinn Campbell ; Andrew Baczewski; |
| 469 | Real-Space Renormalization Process Using High-Order Tensor Renormalization Group for CFT Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we study the numerical results of HOTRG to see if it can be conceptually understood as a real-space renormalization process. |
Wenhan Guo ; Tzu-Chieh Wei; |
| 470 | Using Quantum Monte Carlo to Study Quantum Phase Transitions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We derive a scheme to estimate fidelity susceptibility in permutation matrix representation quantum Monte Carlo (PMR-QMC) and test it numerically. |
Nic Ezzell ; Lev Barash ; Itay Hen; |
| 471 | Ensemble Dynamics of A Classical Relativistic Non-integrable Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study quench dynamics and relaxation in relativistic field theories models and give evidence that non- integrable models do not relax to the thermal ensemble. |
Kyriakos Flouris ; Spyros Sotiriadis; |
| 472 | Towards High-Precision Heterogeneous Catalysis By Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In related work, the Diffusion Monte Carlo method was shown to accurately capture the electron correlation in extended systems like CO*-Pt(111) with relatively smaller supercells, leading to cost-effective calculations [J. Phys. |
Roman Fanta ; Michal Bajdich; |
| 473 | Gauge-invariant Neural Networks for Quantum Many-body Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we investigate the quench dynamics of a toric code under a perturbed Hamiltonian with gauge symmetry persisting throughout the evolution. |
DinhDuy Vu ; Dominik Kufel ; Jack Kemp ; Norman Yao; |
| 474 | Selected Configuration Interaction at The Exascale Within An Integral Driven Framework Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will discuss ARCHES, our recent implementation of a modern sCI framework suitable for exascale calculations and next generation quantum chemistry and materials science calculations. |
Luis Rangel DaCosta ; Sean Reiter ; kevin gasperich ; Thomas Applencourt ; Brice Videau ; Swann Perarnau ; Anouar Benali; |
| 475 | Majorana Sign Problem in Determinant Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Previously, the trace could only be determined with an ambiguous sign. In this study, we successfully resolved this ambiguity and derived a closed-form formula for the trace using Pfaffian techniques, enabling complete trace calculation in polynomial time for the first time. |
Zeyao Han ; Zhou-Quan Wan ; Hong Yao; |
| 476 | Study of Hubbard Model on Triangular Lattices Using Linearly Scaling Semi-classical Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study aims to assess the efficiency and accuracy of semi-classical methods in frustrated systems, specifically the Hubbard model on a triangular lattice. |
Shreekant Gawande ; Benjamin Cohen-Stead ; Cristian Batista ; Kipton Barros ; Steven Johnston; |
| 477 | Optimal Model Description of Proton Induced Reactions on 232Th for The Production of 223Ra and 225Ac Up to 200 Mev Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A hybrid nuclear level density which combines the nuclear level densities in Empire for the production of 225Ra, and 225Ac has been determined. The optimal model shows the important roles of the nuclear level densities and pre-equilibrium contribution to the good description of these interactions from 0 – 200 MeV. |
Emmanuel Census Hemba; |
| 478 | Effects of Su-Schrieffer-Heeger Coupling in Single Band Hubbard Square Lattice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our research examines phonons’ effects through the Su-Schrieffer-Heeger (SSH) coupling within the single-band Hubbard model using the Determinant Quantum Monte Carlo using realistic phonon energies. |
Shruti Agarwal ; Steven Johnston ; Benjamin Cohen-Stead; |
| 479 | Parallelization of Computations on The Bundled Matrix Product State Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I propose a method to compute excited states on the bundled matrix product state, a concatenation of traditional matrix product states. |
Thomas Baker; |
| 480 | Exascale Electronic Structure and Quantum Transport Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed an open-source code that discretizes the DFT equations on real-space grids distributed over the nodes of a massively parallel system via domain decomposition. |
Jerzy Bernholc; |
| 481 | Controlling Ferroelectric Domains in Moire MoS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we employ molecular dynamics simulations to investigate the formation of polarized domain patterns in a bi-layer MoS 2 at finite temperatures. |
Anikeya Aditya ; Ken-ichi Nomura ; Rajiv Kalia ; Aiichiro Nakano ; Priya Vashishta; |
| 482 | Hydrogen Diffusion Through Polymer Using Deep Reinforcement Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss atomistic mechanisms of long-time molecular diffusion for polymer liner applications. |
Tian Sang ; Ken-ichi Nomurra ; Rajiv Kalia ; Aiichiro Nakano ; Priya Vashishta; |
| 483 | Neural Network Quantum Molecular Dynamics Simulation of Topological Defects in YMnO3 Manganite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Quantum-mechanical methods based on density functional theory (DFT) can accurately describe atomic interactions but fail, due to limitations in system size, in simulating large-scale topological defect formation. |
Jingxin Zhang; |
| 484 | Indirect Learning of An Interatomic Potential to Model The Phase-Change Material Ge2Sb2Te5 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a machine-learned (ML) potential that performs three orders of magnitude faster than GAP. |
Owen Dunton ; Tom Arbaugh ; Francis Starr; |
| 485 | Materials Discovery Using Simulations and Deep Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present our recent results on how graph networks trained at scale can reach unprecedented levels of generalization, improving the efficiency of materials discovery by an order of magnitude. |
Uwe Bergmann; |
| 486 | Investigating Water Adsorption in Amine-Appended Metal-Organic Frameworks Using Density Functional Theory-Derived Neural Network Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we investigate water effects on CO 2 adsorption in the MOF framework Mg 2(olz) (olz4- = (E)-5,5′-(diazene-1,2-diyl) bis(2-oxidobenzoate)) with a sample of appended diamine groups. |
Pedro Guimarães Martins ; Yusuf Shaidu ; Eric Taw ; Alex Smith ; Jeffrey Neaton; |
| 487 | Hole Doping of Hydrogenated Diamond By MoO3: Effect of Oxygen Vacancy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Although MoO 3 has been identified as effective surface electron acceptor for hydrogen-terminated diamond, the impact of oxygen vacancies, which are commonly present, still remain elusive. To address this, we conducted reactive molecular dynamics simulations to investigate the deposition of MoO 3-x on hydrogenated diamond (111) surface. |
Liqiu Yang ; Ken-ichi Nomura ; Aravind Krishnamoorthy ; Thomas Linker ; Rajiv Kalia ; Aiichiro Nakano ; Priya Vashishta; |
| 488 | Uncertainty Estimation and Robust Training of Materials Graph Neural Network Models Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Graph Neural Network (GNN) models have become a promising new tool for materials simulations. One key advancement of GNN models is the invention of universal interatomic … |
Ji Qi ; Shyue Ping Ong; |
| 489 | Oral: Denoising of Transmission Electron Microscopic Data Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In-situ TEM is a powerful technique to understand dynamic changes in nanoparticles as they undergo phase transformation and structural deformation. As these transformations can occur spontaneously, conducting high-speed in-situ TEM studies to achieve atomic resolution information across a wide field of view while minimizing the impact of electron dose presents a significant challenge. |
Rajiv Kalia ; Yash Gandhi ; Agus Poerwoprajitno ; Hardik Fulfagar ; John Watt ; Dale Huber; |
| 490 | Uncertainty-aware Machine Learning Surrogates of Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce an approach to use the statistical uncertainties associated with outputs of molecular dynamics simulations of soft materials to improve the training of deep neural networks when creating machine learning surrogates for predicting the relationship between input parameters and simulation outputs. |
Fanbo Sun ; Vikram Jadhao; |
| 491 | SmoQyDQMC.jl: A Flexible Implementation of Determinant Quantum Monte Carlo for Hubbard and Electron-phonon Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo (DQMC) algorithm. |
Benjamin Cohen-Stead ; Richard Scalettar ; Kipton Barros ; Steven Johnston; |
| 492 | A Hybrid Quantum-Classical Method for Electron-Phonon Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Yet, there is no universal method that would simultaneously accurately account for strong electron-phonon interactions and electronic correlations. By combining methods of the variational quantum eigensolver and the variational non-Gaussian solver, we develop a hybrid quantum-classical algorithm suitable for this type of correlated systems. |
Haoran Yan ; Yao Wang ; Michael Denner ; Titus Neupert ; Alexander Miessen ; Ivano Tavernelli ; Eugene Demler; |
| 493 | Identifying Su-Schrieffer-Heeger Electron-phonon Coupling in Resonant Inelastic X-ray Scattering Experiments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We find that the excitation of the lattice inevitably alters the electronic sector, causing the phonon peaks to soften in the RIXS spectra relative to their bare energy. Our study suggests a method to identify the presence of SSH-like interactions in strongly correlated quantum materials, thus broadening our understanding of the underlying mechanisms at play in such systems. |
Debshikha Banerjee ; Jinu Thomas ; Alberto Nocera ; Steven Johnston; |
| 494 | Many-body Dispersion Interactions Using Wannier Functions with An Application to 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we offer a new implementation of a many-body dispersion interactions based on a Wannier function framework. |
Thi Xuan Diem Dang ; Dai Nam Le ; Lilia Woods; |
| 495 | Representation of Single-reference Expansions of Ground States of Small Two-dimensional Cluster Treated with The Hubbard Model Using Superpositions of Tree-tensor Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we use the STTN to represent the coefficients and cluster operator amplitudes of exact single-reference ground states of small two-dimensional clusters treated with the Hubbard model, using natural orbitals. |
Dominic Bergeron; |
| 496 | Density Matrix Renormalization Group on Distributed GPUs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we demonstrate the use of graphical processing units (GPU), which can massively parallelize the numerical linear algebra calculations, for accelerating DMRG simulation. |
Hongwei Chen ; Luhang Yang ; Cheng Peng ; Mark Jimenez ; Joshua Turner ; Adrian Feiguin; |
| 497 | ANTN:Bridging Autoregressive Neural Networks and Tensor Networks for Quantum Many-Body Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While representing quantum states with tensor networks and neural networks are the two state-of-the-art methods for approximate simulations, each has its own limitations in terms of expressivity and inductive bias. To address these challenges, we develop a novel architecture, Autoregressive Neural TensorNet (ANTN), which bridges tensor networks and autoregressive neural networks. |
Zhuo Chen ; Laker Newhouse ; Eddie Chen ; Di Luo ; Marin Soljacic; |
| 498 | Projected Krylov Approach for Efficient Matrix Product State Based Computation of Real-frequency Spectral Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a projected Krylov approach for efficient computation of real-frequency spectra on top of ground state (GS) matrix product states (MPS) obtained from the Density Matrix Renormalization Group (DMRG). |
Oleksandra Kovalska ; Andreas Gleis ; Jan von Delft; |
| 499 | Improved Real-space Parallelizable Matrix-product State Compression and Its Application to Unitary Quantum Dynamics Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, I will introduce our newly developed real-space parallelizable matrix-product state (MPS) compression method, which can efficiently compress all the virtual dimensions of the MPS in a constant time against increasing the system size and simultaneously stabilize the wavefunction norm without triggering sequential renormalization procedures. |
Rongyang Sun ; Tomonori Shirakawa ; Seiji Yunoki; |
| 500 | Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for The Diffusion Monte Carlo Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our presentation, we will explain the theory behind our OPH23 potentials and discuss the transferability errors. |
Tom Ichibha; |
| 501 | A New Generation of Effective Core Potentials: Selected Lanthanides and Heavy Elements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We address the difficulties encountered with $f$-elements, such as the presence of large cores and multiple near-degeneracies of excited levels. |
Benjamin Kincaid; |
| 502 | Backflow Corrections of Green’s Functions: Benchmarks on The Two-dimensional Fermi-Hubbard-type Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we propose a backflow correction of the one-body Green function to improve the ability to capture correlations. |
Xiao Liang; |
| 503 | The Unimportance of Memory for The Time Non-local Components of The Kadanoff-Baym Equations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we investigate the validity of the approximation made in the derivation of the GKBA. |
Cian Reeves ; Vojtech Vlcek ; Yuanran Zhu ; Chao Yang; |
| 504 | Ensemble Optimization of Excited States in Variational Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A promising approach is to optimize excited states using a penalty method, such as the one introduced by Pathak et al,[2] which has the drawback that the states must be computed one at a time. |
William Wheeler ; Kevin Kleiner ; Lucas Wagner; |
| 505 | Carrier Concentration-dependent Excitons in Van Der Waals Heterostructures from Ab Initio Many-body Perturbation Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using a dielectric embedding ab initio GW plus Bethe-Salpeter equation (GW-BSE) approach [1], we compute energy level alignment as well as neutral excitations at MC-TMD interfaces (MC = PDI or PTCDA ; TMD = MoS2 or WS2), exploring new emergent optical transitions, such as those associated with interlayer excitons characterized by electrons and holes separated between the MC adsorbate and the TMD, respectively [2]. |
Aurelie Champagne; |
| 506 | Proton Quantum Effect on Electronic Excitation Facilitated By Hydrogen Bonds: BSE@GW with Nuclear Electronic Orbital Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recent work has unveiled that the remarkable optical absorption of DHI is predominantly influenced by π-stacking interactions, potentially associated with non-covalent hydrogen-bonding interactions. Notably, the structural components of DHI provide insights into the directional impact of hydrogen bonding on elucidating exciton localization and delocalization within the stacked units in DHI crystals To gain detailed understanding of this phenomenon at the molecular level, we investigate the quantum effects of protons on this intriguing excitonic behavior driven by hydrogen bonding using our recently developed all-electron Bethe-Salpeter equation (BSE) @ GW implementation in FHI-aims code, combined with the nuclear electronic orbital method. |
Sampreeti Bhattacharya ; Jianhang Xu ; Ruiyi Zhou ; Yosuke Kanai; |
| 507 | Efficient Many-body Perturbation Theory Calculations in 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present the theoretical schemes and show examples of the accuracy and computational gains when applied to prototype 2D systems. |
Claudia Cardoso ; Alberto Guandalini ; Dario Leon ; Giacomo Sesti ; Pino D’Amico ; Massimo Rontani ; Elisa Molinari ; Andrea Ferretti ; Daniele Varsano; |
| 508 | GPU-Acceleration of The WEST Code for Simulating Electronic Excitations in Large, Heterogeneous Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a massively parallel, GPU-accelerated implementation of many-body perturbation theory and time-dependent density-functional theory (TDDFT) in the WEST code (https://west-code.org) for the simulation of the excited states of large molecules and materials. |
Victor Yu ; Yu Jin ; Giulia Galli ; Marco Govoni; |
| 509 | Real-space Techniques for Computing The Electronic Structure of Nearly A Million Electrons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work serves as a proof of concept for real-space approaches in efficiently parallelizing very large calculations. |
James Chelikowsky ; Mehmet Dogan ; Kai-Hsin Liou; |
| 510 | Lanczos Algorithm for Full-frequency GW Calculations in Real Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a method that reformulates the correlation part of GW self-energy as a resolvent matrix element, which can be effectively computed with Lanczos algorithm. |
Zhao Tang ; Weiwei Gao ; Jijun Zhao ; James Chelikowsky; |
| 511 | Efficient GW Calculations of Covalently Bonded Interfaces from Generalized Substrate Screening Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The substrate screening approach effectively reduces the computational cost for weakly coupled interfaces with negligible orbital hybridization, by taking advantage of the additivity of the non-interacting polarizability of the interface. Here, we introduce a generalized substrate screening approach, extending this idea to covalently bonded interfaces. |
Zhenfei Liu; |
| 512 | Machine-learning for Electronic Structure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In order to also determine functional properties, and more in general to extend further the scope of these simulations, it is desirable to develop machine-learning models that target quantities that are more intimately connected with the electronic structure — the charge density, the electron density of states, the electronic excitations. I will present a few examples of this kind of models, and discuss in particular how to construct "hybrid" frameworks that combine data-driven elements with physically-motivated components. |
Michele Ceriotti; |
| 513 | Applying A Well-Defined Energy Density for Machine-Learned Density Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose the application of the local slope in the non-interacting limit of the adiabatic connection approach in DFT [1]. |
Elias Polak ; Stefan Vuckovic ; Heng Zhao; |
| 514 | Electronic Structures of Mesoscopic Systems: Unlocking Opportunities with Machine Learning and Orbital-Free Embedding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a paradigm that leverages density embedding to rigorously represent the electronic structure as an assembly of interacting subsystems. |
Michele Pavanello; |
| 515 | Pushing Deep Neural Quantum States Toward Machine Precision Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce a minimum-step stochastic reconfiguration (MinSR) optimization algorithm, which allows us to train unprecedentedly deep neural quantum states with up to one million parameters and 64 layers. |
Ao Chen ; Markus Heyl; |
| 516 | Improving Neural Network Performance for Solving Quantum Sign Structure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we propose a modified stochastic reconfiguration method, so that two separate neural networks for phase and amplitude can be trained simultaneously. |
Xiaowei Ou ; Vidvuds Ozolins; |
| 517 | Spectral Operator Representations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For such applications, methods which represent the electronic rather than the atomic structure are promising. We discuss a general framework for these spectral operator representations (SOREPs) as electronic structure descriptors which take advantage of the natural symmetries and inherent interpretability of physical models. |
Austin Zadoks ; Nicola Marzari ; Antimo Marrazzo; |
| 518 | Nonlocal Neural-network Distillation of Many-electron Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we formulate a general way of rewriting complex density functionals using deep neural networks in a way that allows efficient computation of forces and Kohn-Sham potentials through automatic differentiation. |
Matija Medvidović ; Iman Ahmadabadi ; Jaylyn Umana ; Domenico Di Sante ; Johannes Flick ; Angel Rubio; |
| 519 | Automatic Differentiation Approach for Obtaining Exchange-correlation Functional Derivatives Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we start from the analytical form of a known exchange-correlation energy density (ε xc) and use automatic differentiation to get function descriptions of the first (v xc) and second (f xc) derivatives, known as the potential and kernel, respectively. |
Jaylyn Umana ; Matija Medvidović ; Angel Rubio ; Johannes Flick; |
| 520 | Predicting Quantum Monte Carlo Charge Densities Using Graph Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use quantum Monte Carlo (QMC) to calculate charge densities as well as total and kinetic energies of over 1700 QM9 dataset molecules with closed-shell singlet and open-shell triplet configurations. |
Panchapakesan Ganesh ; Abdulgani Annaberdiyev ; Fan Shu ; Victor Fung; |
| 521 | Simple and Effective: Machine Learning-Driven Nonlocal Functionals for Orbital-Free DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a useful, yet simple extension of computationally cheap nonlocal kinetic energy functionals with density-independent kernel whose kernel is evaluated by a machine learning algorithm. |
Valeria Rios Vargas ; Xuecheng Shao ; Michele Pavanello; |
| 522 | Accelerating Electronic Structure Calculations Using An E(3)-equivariant Neural Network Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present an E(3)-equivariant deep-learning framework that models the density functional theory (DFT) Hamiltonian as a function of material structure [1, 2]. |
Xiaoxun Gong ; He Li ; Steven Louie ; Wenhui Duan ; Yong Xu; |
| 523 | Comparing Variants of Neural Network Backflow and Hidden Fermion Determinant States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Among the variational wave function ansatz for Fermionic Hamiltonians, neural network backflow (NNBF) and hidden fermion determinant states (HFDS) are two prominent classes to provide accurate approximation for the ground states. In this work, we construct and compare a series of NNBF-type neural network states to bridge the relation between these two wave-functions showing how HFDS can be viewed as a form of NNBF. |
Zejun Liu ; Bryan Clark; |
| 524 | Understanding Materials Responses Under Dynamic Compression from Molecular Dynamics Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present our efforts to perform MD simulations for understanding material behavior under a shockwave, focusing on porous metal and organic explosive where the chemical behaviors are distinct. |
Huy Pham ; Nir Goldman ; Laurence Fried ; Jonathan Belof; |
| 525 | Modeling Coarse-grained Lattice Dynamics with Ab Initio Generalized Langevin Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a local kernel approximation and train an infinite-dimensional AIGLE to model the dynamics of interacting local dipole moments on a coarse-grained lattice. |
Pinchen Xie ; Roberto Car ; Weinan E; |
| 526 | Multi-fidelity Approach to Data Efficient Construction of Graph Neural Network Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present an efficient multi-fidelity approach to construct highly accurate graph deep learning interatomic potentials using a minimal amount of expensive beyond-GGA calculations. |
Tsz Wai Ko ; Shyue Ping Ong; |
| 527 | Nanoindentation Study of Yttria Stabilized Zirconia Using Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: During each test, a rigid indenter model is pushed into a cuboid YSZ substrate, and the contact force and hardness of the substrate during the test are analyzed. |
Woo Kyun Kim ; Yiyang Du ; Dalei Xi ; Aditya Nagaraj ; Suk Bum Kwon ; Dae Nyoung Kim ; Rui Liang ; Sangkee Min; |
| 528 | Uncovering Fast Solid-Acid Proton Conductors Based on Dynamics of Polyanion Groups and Proton Bonding Strength Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we have mapped the structural, chemical, and dynamic properties of solid acids to the mechanistic steps of proton diffusion, by performing ab initio molecular dynamics, phonon spectra and atomic structure calculations. |
Bilge Yildiz ; Ju Li ; Sossina Haile ; Konstantin Klyukin ; Pjotrs Zguns; |
| 529 | Opportunities for High-throughput Discovery in The Synthesis and Characterization of 2D Monolayers, Moiré Materials, and Synthetic Van Der Waals Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using HyMOCVD, we identify novel etching mechanisms of salt growth promoters commonly used to boost grain size and growth rate, and we study WS 2 as a function of doping with vanadium acceptors. |
Andrew Mannix; |
| 530 | First-Principles Studies of Hydrogen Diffusion Mechanisms in FCC Metals: Al and Cu As Case Studies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we performed first principles calculations and molecular dynamics simulations to understand the diffusion process of hydrogen in FCC aluminum (Al) and copper (Cu) systems. |
Ahmed Karkash ; Robert Albers ; Avadh Saxena ; Mahdi Sanati; |
| 531 | Title:Oral: Hyperoptimization Insight for Computational Morphogenesis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The framework we present here for problems in morphogenesis surmounts known design problems including grayscale ambiguity, manufacturing inaccuracy, and artificially over-specified criteria. |
Hazhir Aliahmadi ; Ruben Perez ; Greg Van Anders; |
| 532 | High-throughput Screening of Electron-phonon Interactions and Charge Transport Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, I use a combination of high-throughput workflows and machine-learned materials properties to generate a dataset of 24,000 mobility calculations. |
Alex Ganose ; Junsoo Park ; Anubhav Jain; |
| 533 | An Ab Initio Approach to Closing The "10-100 EV Gap" for Charge-carrier Thermalization in Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present here an ab inito study of the energy-loss processes and thermalization of hot carriers (electrons, holes, and/or electron-hole pairs) that are generated by high-energy radiation in solids, considering wurtzite GaN as an example. |
Massimo Fischetti; |
| 534 | State-of-the-art in First-principles Calculations of Carrier Transport Properties in Semiconductors: Methods, Software, and Applications to 3D and 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will describe the Boltzmann transport solver of the software package EPW [2], and new methodological developments to investigate electron-phonon scattering in 2D materials [3] and ionized impurity scattering [4]. |
Feliciano Giustino; |
| 535 | Nanoscale Interconnects for Future Semiconductors from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: From high-throughput electronic structure calculations of thousands of known intermetallics and metallic compounds, we propose promising directional metals for narrow interconnects in future computing devices. |
Ravishankar Sundararaman; |
| 536 | Using First Principles Computations to Understand and Search for New Transparent Conducting Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss how first principles computations can be used to understand and also predict the electronic transport, doping and optical properties of transparent conducting materials. I will report on our efforts on developing high-throughput computational screening to search for new n-type and p-type TCOs and will include experimental results and how they compared to our theoretical predictions. |
Geoffroy Hautier; |
| 537 | Addressing The Electronic Structure and Mobility of Materials with Koopmans Spectral Functionals and Automated Wannier Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Since the minimizing orbitals in these functionals are localized, the connection with Wannier functions emerges very naturally. Here, I will present the general framework, its application to the electronic structure of solids, and to the calculation of electron-phonon couplings and mobilities. |
Nicola Marzari; |
| 538 | Variational Framework for Projector Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While these approaches introduce bias in the simulations, they significantly alleviate the sign problem, with the advantage of controllable bias within the variational framework. In this study, we delve into the variational structure of the ansatz, enhancing its flexibility and expressiveness. |
Zhou-Quan Wan ; Shixin Zhang ; Zixiang Li ; Hong Yao; |
| 539 | Π-ton Vertex Corrections to Optical Conductivity in Correlated Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While the random phase approximation (RPA) theory of the π-ton vertex corrections [2] in two-dimensional (2D) metallic systems shows that they generally lead to a renormalization of a Drude peak, it has been pointed out in [3] and [4] that in one-dimensional (1D) systems the RPA treatment of π-ton vertex corrections might give rise to a new quasiparticle pole. Therefore, in this work, we semi-analytically study π-ton vertex corrections analogous to the approach in [2], avoiding the use of analytic continuation, to differentiate and identify their characteristic features in correlated metallic systems. |
Juraj Krsnik ; Anna Kauch ; Karsten Held; |
| 540 | Variational Optimization of Two-dimensional MERA with GPGPU Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we utilize a near-optimal contraction tree optimization and slicing technique to distribute computation over multiple GPGPUs. |
Hidetaka Manabe ; Kenji Harada; |
| 541 | Real Space Functional Renormalization Group Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We significantly reduce the computational cost and memory footprint of the fRG by utilizing a tensor train decomposition (TTD) of the vertex in the three channels. |
Nahom Yirga ; David Campbell; |
| 542 | Asymptotic Free Energy of Quantum Replicas Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I approximate the free energy to O(1/N) of an N-replica Hamiltonian defined by a Weyl transform with replica-averaged operators. |
Jonathan Moussa; |
| 543 | Real Space Quantum Monte Carlo Pair Orbital Wave Functions for Periodic Systems: Toward The Thermodynamic Limit Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: One of the outstanding issues is sampling of the Brillouin zone which can be sampled by twists, however, this coud run into a slow and uneven convergence especially for metals with complex Fermi surfaces. In order to address this problem we suggest a particular form of many-body trial wave functions that offer elimination of this finite size bias component using general framework of pair orbitals and BCS-like or pfaffian forms. |
Lubos Mitas; |
| 544 | Quantum Monte Carlo from Polynomial Roots Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a Quantum Monte Carlo method for calculating the thermal averages of arbitrary powers of quantum many-body Hamiltonians. |
Lev Barash ; Arman Babakhani ; Itay Hen; |
| 545 | Study of Many-body Localization at Ground State and Finite Temperatures with Complex Polarization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we propose a formula for using complex polarization to detect and characterize MBL in both ground and finite-temperature states. |
Chong Sun; |
| 546 | Optimizing Local Hidden-Variable Descriptions for Quantum Many-Body States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe a numerical approach to find optimal local hidden-variable theories for a given reduced density matrix. |
Nick von Selzam ; Florian Marquardt; |
| 547 | Partially Filled Stripes in The Doped Hubbard Model with Next-Nearest Neighbor Hopping Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Introducing a new development of the constrained-path auxiliary-field quantum Monte Carlo method, we study finite-temperature properties of the doped single-band Hubbard model in two dimensions, taking into account non-zero next-nearest neighbor hopping t’. |
Bo Xiao ; Yuan-Yao He ; Antoine Georges ; Shiwei Zhang; |
| 548 | Statistics of Full-range Spectral Correlations in Chaotic and Integrable Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work sheds new light on spectral correlations and provides refined tools to diagnose quantum chaos quantitatively. |
Aurelia Chenu ; Ruth Shir ; Pablo Martinez-Azcona; |
| 549 | Operator Learning Renormalization Group for Quantum Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By generalizing Wilson’s Numerical Renormalization Group (NRG) and Density Matrix Renormalization Group (DMRG) from a learning perspective, we find a new variational principle that allows one to use a more flexible ansätze in the DMRG style, which we term the "operator learning renormalization group" (OLRG). |
Xiuzhe Luo ; Di Luo ; Roger Melko; |
| 550 | Cross Validation in The Stochastic Analytic Continuation (SAC) Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we borrow from the machine learning and statistics literature, and implement a cross-validation technique to provide unbiased support for previously proposed simple optimization criteria. |
Gabe Schumm ; Anders Sandvik; |
| 551 | First-principles Modeling of Excited States at Finite Temperatures: Phonon-induced Localization, Dissociation and Screening Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will present extensions of the ab initio GW-Bethe Salpeter Equation (BSE) approach within many-body perturbation theory to account for finite temperature effects on excited states. |
Antonios Alvertis; |
| 552 | Giant Plexcitonic Effects in Small Plasmonic Nanoparticles from An Ab Initio GW-BSE Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we study realistically-sized AgPd nanoparticles with an ab initio GW plus Bethe-Salpeter equation (BSE) approach, allowing us to naturally capture both plasmons and bound excitons on the same footing. |
Emma Simmerman ; Aaron Altman ; Felipe da Jornada; |
| 553 | Ab Initio Formalism for Exciton-polaritons in Two-dimensional Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we carefully consider polaritonic effects by treating the retarded exchange interaction in the electron-hole interaction kernel using a mixed space photon propagator. |
Christopher Ciccarino ; Zachary Mauri ; Jonah Haber ; Diana Qiu ; Felipe da Jornada; |
| 554 | Optical Properties of Large Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose an efficient method to compute the BSE interaction kernel using the self-consistent Hartree response of the system, thereby eliminating sum over empty states required for the screened coulomb interaction. |
Ishita Shitut ; Manish Jain ; Hulikal Krishnamurthy; |
| 555 | Time-dependent GW Molecular Dynamics for An Accurate Mechanistic Description of The Dynamics of Chemical Reactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will demonstrate how the dynamics of methane photolysis with(out) the Ni catalyst is accurately captured using TD GW and discuss future directions of our novel method. |
Aaditya Manjanath ; Ryoji Sahara ; Kaoru Ohno ; Yoshiyuki Kawazoe; |
| 556 | Role of Localization in Optimal Tuning: From Monomers to Polymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we study one-dimensional molecular chains of increasing size, from the monomer limit to the infinite polymer limit. |
Guy Ohad ; Michal Hartstein ; Tim Gould ; Jeffrey Neaton ; Leeor Kronik; |
| 557 | Non-empirical Prediction of Electronic and Optical Properties of Van Der Waals Materials from A Wannier-localized Optimally Tuned Screened Range-Separated Hybrid Functional Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we develop and apply a fully non-empirical WOT-SRSH approach for determining the functional parameters and we show, using several prototypical vdW materials, that this approach yields a level of accuracy comparable to that of ab initio many-body perturbation theory. |
Maria Camarasa Gomez ; Stephen Gant ; Guy Ohad ; Jeffrey Neaton ; Ashwin Ramasubramaniam ; Leeor Kronik; |
| 558 | Circular Photogalvanic Effect in Complex Solids from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present methods to calculate inter-band CPGE and intra-band Berry curvature dipole contributions directly from density functional theory (DFT) using a finite difference method in reciprocal space, without the need for Wannier interpolation or sum over empty states. |
Andrew Grieder ; Ravishankar Sundararaman ; Yuan Ping; |
| 559 | Enhancing Excited State Characterization in Transition Metal Oxides Through Advanced Wavefunction Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Understanding the nature of excitations in complex materials, particularly in solids and transition metal oxides, is a critical challenge due to the limitations of traditional mean-field methods, which, although often accurate for ground states, offer less reliability for excited states. This study introduces an approach employing selected Configuration Interaction (sCI) and wavefunction optimization techniques to address these challenges, providing a more physically representative depiction of excited states in these systems. |
Anouar Benali ; kevin gasperich ; Jaron Krogel ; Cody Melton ; Raymond Clay ; joshua townsend ; Amanda Dumi ; Luke Shulenburger; |
| 560 | Temperature Dependent Linear and Nonlinear Optical Properties of SrTiO3 from First-principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This signal increases at higher temperature of 100K, with the first prominent peak emerging between 1 – 2.5eV. Our study shows that lattice temperature has a huge impact on SHG for SrTiO 3 compared to its rather negligible effect on linear optics. |
Junehu Park ; Vijaya Begum-Hudde ; Andri Darmawan ; Manish Verma ; Markus Gruner ; Rossitza Pentcheva ; Andre Schleife; |
| 561 | Quantum Embedding Theories for Electron-boson Coupled Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed a canonical transformation based quantum embedding theory for electron-boson coupled problems. |
Zhi-Hao Cui ; David Reichman; |
| 562 | Non-perturbative Mass Renormalization Effects in Non-relativistic Quantum Electrodynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present first ab-initio studies of how multi-mode fields influence the renormalized mass of the particles and thus change physical observables of tomic and molecular systems [5]. |
Davis Welakuh ; Vasil Rokaj ; Michael Ruggenthaler ; Angel Rubio; |
| 563 | Understanding The Effects of Microstructures on Solid-State Synthesis Via Phase-Field Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This presentation will introduce a phase field model for solid-state metathesis reaction, followed by the summary of insights generated from simulation results. |
Eymana Maria ; Guanglong Huang ; Katsuyo Thornton; |
| 564 | Piezoelectric, Dielectric, and Nonlinear Optical Properties of AlScN Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 123, 096801 (2019)], we employ density functional theory to calculate EO coefficients of solid-solution AlScN alloys and heterostructures using the supercell method. |
Haochen Wang ; Sai Mu ; Chris Van de Walle; |
| 565 | Symmetry Breaking-induced Split-off Flat Bands in Quantum Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will discuss different m-DOF that induce flat bands with distinct band-edge orbital characters in different quantum materials. |
Jiaxin Xiong ; Xiuwen Zhang ; Olesandr Malyi ; Alex Zunger; |
| 566 | Effect of Chemical Short Range Order on The Residual Resistivity of BCC High Entropy Alloy AlCrTiV: A First Principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we examine how chemical ordering in BCC AlCrTiV affects the electrical resistivity. |
Vishnu Raghuraman ; Markus Eisenbach ; Yang Wang ; Michael Widom; |
| 567 | Three-body Tight-binding for Prediction of Defect Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we discuss progress in the ThreeBodyTB.jl project, which includes parameters for elemental, binary, and ternary combinations of atoms that cover a wide range of chemistries, and which includes two-body and three-body interactions between atoms for improved transferability. |
Kevin Garrity; |
| 568 | GREEN: Embedding Framework for Quantum Many-Body Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The talk will introduce the package, showcase applications and post-processing routines, and outline future plans. |
SERGEI ISKAKOV ; Emanuel Gull; |
| 569 | Topological Quantum Chemistry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In strongly correlated systems like certain high-temperature superconductors, both conventional band theory and the topological quantum chemistry approach may prove insufficient in providing comprehensive explanations for their behavior. |
Claudia Felser ; Andrei Bernevig ; Maia Vergniory; |
| 570 | (Ca,Ce)(Ti,Mn)O3 Perovskites for Two-Step Solar Thermochemical H2 Production Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will show – using density functional theory (DFT) with a meta-generalized-gradient exchange-correlation functional and Hubbard U corrections – that the random alloy structure of (Ca 2/3Ce 1/3)(Ti 1/3Mn 2/3)O 3 (CCTM2112) with Ce on the A-site is stable, as confirmed by X-ray crystallography measurements of a powder synthesized product with a similar bulk stoichiometry. |
Robert Wexler ; Sai Gautam Gopalakrishnan ; Robert Bell ; Sarah Shulda ; Nicholas Strange ; Jamie Trindell ; Joshua Sugar ; Eli Nygren ; Sami Sainio ; Anthony McDaniel ; David Ginley ; Emily Carter ; Ellen Stechel; |
| 571 | Fast Generation of Spectrally-Shaped Disorder for Optical Metamaterials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Utilizing non-uniform fast Fourier transforms, we devised an algorithm capable of generating continuous or discrete material structures with arbitrary spectral properties in quasilinear time ( O( N log N)), creating point patterns containing as many as one billion (10 9) points. |
Aaron Shih ; Mathias Casiulis ; Stefano Martiniani; |
| 572 | The Completed Density Functional Theory (cDFT) for Accurate Description and Prediction of Properties of Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: With (a) and (b), the completed density functional theory (cDFT) has unfailingly and accurately predicted properties of several materials and descried electronic and related properties of dozens of semiconductors. |
Diola Bagayoko ; YURIY MALOZOVSKY; |
| 573 | Ab Initio Crystal Structure Prediction of The Energetic Materials LLM-105, Α-RDX, and HMX Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Crystal structure prediction (CSP) is performed for the energetic materials (EMs) LLM-105 and α-RDX, as well as the α and β conformational polymorphs of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), using the genetic algorithm (GA) code, GAtor, and its associated random structure generator, Genarris. |
Dana O’Connor ; Imanuel Bier ; Rithwik Tom ; Anna Hiszpanski ; Bradley Steele ; Noa Marom; |
| 574 | Challenges in The First-principles Description of Electrochemical Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this contribution, I will in particular address the challenges associated with an appropriate quantum modeling of the EDL, both from a conceptual and from a computational point of view. |
Axel Gross; |
| 575 | Ca-dimers and Solvent Layering Determine Electrochemically Active Species in Ca(BH4)2 in THF Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We explore the formation of electroactive species in the electrolyte Ca(BH 4) 2 in THF through molecular dynamics simulation and continuum modeling. |
David Prendergast ; Ana Sanz Matias ; Fabrice Roncoroni ; Siddharth Sundararaman; |
| 576 | Proton Transfer at The IrO2-water Interface from Machine Learning Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate the proton transfer mechanisms at the aqueous interface of rutile IrO2, one of the most efficient catalytic materials for the OER, using large scale molecular dynamics simulations with ab-initio based machine learning potentials. |
Annabella Selloni ; Abhinav Raman; |
| 577 | Title of Your Abstract: Efficacy of Non-metallic Cations in Electrochemical CO2 Reduction on Bi(111) Electrode: A First Principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While it is known that CO 2 electroreduction necessitates the involvement of metal cations, questions have arisen regarding the potential efficacy of non-metallic cations. To address this inquiry, we have delved into a comparative analysis of the influence of Na +, and NH 4 + in the conversion of CO 2 into formate (HCOO -) and CO on a Bi(111) electrode, employing grand canonical density functional theory. |
Theodoros Panagiotakopoulos ; Duy Le ; Talat Rahman; |
| 578 | Electrified Gold/Ice Interface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we analyze the structure and electronic properties of ice Ih and XI at the interface of a gold (Au) electrode, as a function of an external bias potential applied to the electrodes. |
Luana Pedroza ; Graciele Arvelos ; Alexandre R. Rocha ; Anthony Mannino ; Marivi Fernandez-Serra; |
| 579 | Surface Ferroelectricity in Au-Ice Capacitors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using density functional theory we show that when hexagonal ice is placed in contact with a metallic interface, the relative surface free energy of the XI versus the Ih phase decreases, inducing a surface ferroelectric phase transition with a skin layer depth-dependent transition temperature higher than that of the bulk. |
Anthony Mannino ; Graciele Arvelos ; Luana Pedroza ; Marivi Fernandez-Serra; |
| 580 | Picking A Paradigm: Insight Vs. Active Machine Learning for NaCl Solvation in Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The fundamental questions then become i) how can we maximize the representation in one’s training data, and ii) how small of a training set can one use to still yield sufficient accuracy? Here, we frame these questions in the context of a choice between insight learning, where one needs to capture the behavior of transition state regions and must seed the training to roughly cover the bounds of the relevant potential energy surface, as opposed to active learning, where one regularly recalculates outliers in generated, small subsets as new reference targets during training. |
Alec Wills ; Marcio Sampaio ; Helena Donaldson ; Luana Pedroza ; Marivi Fernandez-Serra; |
| 581 | Screening of Point Charges in Dielectrics: Disentangling Coulombic from Entropic Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In an effort to model the effects of charge screening on ion pair stability, we present a linear response model that modifies the Coulomb potential and gives an alternate understanding of solvation transition barriers. |
Marivi Fernandez-Serra ; Alec Wills ; Anthony Mannino ; Jose Soler; |
| 582 | Challenging Electronic Excitations Calculated By Converging on Saddle Points of The Electronic Energy Surface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Excited electronic states can be calculated as solutions to the Kohn-Sham equations higher in energy than the ground state. As the orbitals are variationally optimized, this time-independent approach is well-suited for describing challenging excitations involving significant rearrangement of the electron density, such as charge transfer and Rydberg excited states, where methods based on linear response time dependent density functional theory (TDDFT) tend to fail. |
Gianluca Levi ; Hannes Jonsson; |
| 583 | Non-perturbative Dynamics with TDDFT: How to Make Best Use of The Adiabatic Approximation – and Go Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the response reformulation enables the same observables to be obtained as would be in the real-time formulation, while the same adiabatic functional approximation performs far better and more reliably. |
Neepa Maitra; |
| 584 | Tackling The Interplay Between Competing Interactions in Complex Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Electron-electron interaction, electron-vibrational coupling, electron-hole correlation, and spin-orbit coupling (SOC) can give rise to exciting phenomena in the response of matter to light, especially when these interactions are of similar strength. With selected examples, I will show that treating them on equal footing by many-body perturbation theory (MBPT) allows us to achieve benchmark quality and thus in-depth understanding of complex processes and excellent agreement with experiment, even for complex crystals. |
Claudia Draxl; |
| 585 | Capturing Exciton Interactions, Dephasing, and Floquet-like Physics from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We compute exciton linewidth on monolayer MoS 2, where we show that coherent interactions between phonons and photons yield a factor of three increase of the exciton linewidth compared to the typically considered, first-order process. We will discuss nonlinearities predicted in the optical properties of monolayer materials, and how we can understand them within the language of an exciton-driven Bloch-Floquet effect. |
Felipe da Jornada; |
| 586 | Towards A Practical Transcorrelated Quantum Chemistry for Ground and Excited States.Ali Alavi Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will describe the progress towards a widely-applicable and practical Jastrow transcorrelated (TC) methodolodgy for quantum chemistry, using realistic Jastrow factors obtained from variational Monte Carlo. |
Ali Alavi; |
| 587 | Direct Simulations of Turbulent, Multiphysics Hypersonic Flows at Extreme Scale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our approach utilizes multiple domain-specific codes built for heterogeneous computing architectures that are coupled through a data exchange and time integration framework. The presentation will describe these tools and their results through application on key problems of interest, such as a Mach 6 flow interacting with a 35 degree compression ramp with an embedded compliant panel studied in NASA Langley’s 20-inch tunnel and the non-equilibrium flow within UIUC’s Plasmatron-X inductively coupled plasma torch and the response of an ablative material placed within it. |
Daniel Bodony; |
| 588 | Extreme-scale Turbulent Dispersion: Particle Tracking on GPUs for Studies of Lagrangian Intermittency Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A dynamic local particle decomposition and a ghost-layer approach for cubic spline coefficients used for interpolation provide high performance at particle counts up to several hundred millions at grid resolutions up to $32768^3$. |
Rohini Uma-Vaideswaran ; Pui-Kuen (P.K) Yeung ; Kiran Ravikumar; |
| 589 | Extreme-scale Turbulent Mixing: Dual-resolution Asynchronism on GPUs and Science Results at Very Low Diffusivity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we will discuss algorithmic advances as well as science results from pseudo-spectral GPU codes developed on Frontier (the first Exascale supercomputer in the world). |
Sangjae Kim ; Kiran Ravikumar ; Pui-Kuen (P.K) Yeung; |
| 590 | Compressible Multi-species Flow Simulation on OLCF Frontier Via OpenACC Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the improvements and limitations of current compilers for bug-free and performant code generation from OpenACC 2.7 compliant statements in a Fortran codebase. |
Anand Radhakrishnan ; Henry Le Berre ; Benjamin Wilfong ; Reuben Budiardja ; Steve Abbott ; Spencer Bryngelson; |
| 591 | High-Performance Calculations of Collisionless Plasma for Space-Weather Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a new tool for simulating the kinetic equations for collisionless plasma and fluid flows, where the velocity space in the Vlasov/Boltzmann equation is discretized using a spectral expansion of asymmetrically weighted Hermite functions. |
Robert Chiodi ; Peter Brady ; Zach Jibben ; Cale Harnish ; Oleksandr Koshkarov ; Ryan Wollaeger ; Alexander Hrabski ; Chris Fryer ; Gian Luca Delzanno ; Daniel Livescu; |
| 592 | A Spectral Approach to Multiscale Modeling with Coupled Hydrodynamic and Kinetic Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a multiscale method which leverages spectral techniques to model flows in regimes where atomistic effects are important, but at scales where kinetic calculations are not possible. |
Cale Harnish ; Daniel Livescu ; Robert Chiodi ; Peter Brady ; Oleksandr Koshkarov ; Gian Luca Delzanno; |
| 593 | Scientific Multi-Agent Reinforcement Learning for Turbulence Closures and Flow Control Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present results from developing and applying scientifiis multiagent reinforcement learning (SMARL) as closures for Partial Differential Equations and in particular the Navier Stokes in the turbulence regime. |
Petros Koumoutsakos ; Sergey Litvinov; |
| 594 | Lagrangian Large Eddy Simulations Via Physics-Informed Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present a novel approach for developing particle-based Lagrangian turbulence models using Large Eddy Simulation (LES) heuristics within the framework of Physics-informed Machine Learning. |
Yifeng Tian ; Michael Woodward ; Mikhail Stepanov ; Chris Fryer ; Criston Hyett ; Daniel Livescu ; Michael Chertkov; |
| 595 | Ultra-large Continuum Simulations on GPUs: A Dynamic Block Activation Framework Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we propose a dynamic block activation (DBA) framework specifically designed for GPUs to take advantage of fast local memory access without tree structures. |
Ruoyao Zhang ; Yang Xia; |
| 596 | A Structure-Preserving Approach to Maxwell-Vlasov Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: On the fluid side, we interpret the configuration space as a generalized Lie group, which falls into the framework of Euler-Poincaré reduction. |
Kevin Ostrowski ; Melvin Leok; |
| 597 | Towards An Artificial Scientific Muse: Suggesting High-Impact Research Collaborations in Physics with Semantic Networks and Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: It forces the attention to more narrow sub-fields, which makes it challenging to discover new impactful research ideas and collaborations outside one’s own field. To address these challenges, we introduce SciMuse, our first step towards an artificial scientific muse. |
Xuemei Gu ; Mario Krenn; |
| 598 | Universal Equation of State for Wave Turbulence in A Quantum Gas Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, using a homogeneous ultracold atomic Bose gas, we experimentally construct an EoS for a turbulent cascade of matter waves. |
Zoran Hadzibabic; |
| 599 | Quantum Gas In-situ State Measurements of Orbital and SU(N) Fermi-Hubbard Models with Ytterbium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The extension of the FHM to multi-orbital or higher symmetry systems has less widely studied in the atomic quantum gas context. Advances in recent years both on the experimental side using alkaline-earth like quantum gases, as well as on the theoretical with new approaches and improved numerical methods, have made these more accessible and more tractable for quantitative study. |
Simon Fölling ; Giulio Pasqualetti ; Oscar Bettermann ; Nelson Darkwah Oppong ; Immanuel Bloch ; Eduardo Ibarra-García-Padilla ; Sohail Dasgupta ; Richard Scalettar ; Kaden Hazzard; |
| 600 | Persistent, Controllable Circulation of A Polariton Ring Condensate Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report the direct observation of persistent circulation of a polariton ring condensate in a GaAs microcavity sample with no driving force and with no observable change in time. |
Qi Yao ; Paolo Comaron ; Hassan Alnatah ; Jonathan Beaumariage ; Shouvik Mukherjee ; Kenneth West ; Loren Pfeiffer ; Kirk Baldwin ; Marzena Szymańska ; David Snoke; |
| 601 | Coherence Measurements of Exciton-polaritons in Thermal Equilibrium Reveal A New Power Law for Two-dimensional Condensates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have created a homogeneous exciton-polariton gas in equilibrium, realizing the textbook paradigm of a uniform Bose Gas in two-dimensions. |
Hassan Alnatah ; Qi Yao ; Jonathan Beaumariage ; Shouvik Mukherjee ; Man Chun Tam ; Zbigniew Wasilewski ; Kenneth West ; Kirk Baldwin ; Loren Pfeiffer ; David Snoke; |
| 602 | Simulating Gaussian Boson Sampling Experiments with Phase-space Representations Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: In the past few years, an increasing number of large-scale Gaussian boson sampling (GBS) quantum computers have claimed quantum advantage. These devices are linear photonic … |
Alexander Dellios ; Ned Goodman ; Margaret Reid ; Peter Drummond; |
| 603 | Scalable Spin Squeezing in An Optical Lattice with Dipolar Finite-range XY Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we demonstrate the existence of microwave clock transitions in the ground hyperfine manifold of 167Er that exhibit XY interactions, due to erbium’s uniquely large nuclear magnetic moment. |
Vassilios Kaxiras ; Alexander Douglas ; Lin Su ; Michal Szurek ; Vikram Singh ; Ognjen Markovic ; Markus Greiner; |
| 604 | Frustration and Kinetic Magnetism in A Cold-Atom Quantum Simulator Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work provides insights into kinetic magnetism, akin to observations in twisted TMD bilayers, and opens new avenues for exploring dopant pairing mediated by frustration. |
Martin Lebrat ; Muqing Xu ; Lev Kendrick ; Anant Kale ; Youqi Gang ; Geoffrey Ji ; Richard Scalettar ; Pranav Seetharaman ; Ivan Morera ; Ehsan Khatami ; Eugene Demler ; Markus Greiner; |
| 605 | Nagaoka Polarons in A Fermi-Hubbard System Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, such kinetic magnetism induced by individually imaged dopants has only recently been observed with strongly interacting fermions in a triangular optical lattice [1,2]. In this talk, I will give a quick summary of the experimental findings, including the emergence of Nagaoka polarons as extended ferromagnetic bubbles around particle dopants, and present theory results in support of these observations from simulations of the model using the numerical linked-cluster expansions. |
Ehsan Khatami ; Martin Lebrat ; Muqing Xu ; Lev Kendrick ; Anant Kale ; Youqi Gang ; Pranav Seetharaman ; Ivan Morera ; Eugene Demler ; Markus Greiner; |
| 606 | Study of Many-Body Spin Dynamics and Signatures of Discrete Time Crystal for Clock Transitions in A Solid-State System Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we investigate an ensemble of spins in a solid-state system, specifically rare-earth ions, to probe the signatures of discrete time crystals. |
Mi Lei ; Rikuto Fukumori ; Andrei Ruskuc ; Edwin Barnes ; Sophia Economou ; Joonhee Choi ; Andrei Faraon; |
| 607 | Exploring Equivariant Models for Electronic Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: On the other hand, if we are interested in electronic properties that have a simpler structure, such as energies and forces, the coupling of higher-degree spherical harmonics may be unnecessary. For such cases, we introduce SO3krates, a lightweight model that employs only a fraction of the operations commonly found in equivariant networks while maintaining high accuracy and stability, resulting in substantial computational speedup. |
Klaus-Robert Muller ; Mihail Bogojeski; |
| 608 | Neural Network Backflow for Ab Initio Quantum Chemistry in Second Quantization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recent work has proposed an alternative approach – the neural network backflow (NNBF) – and tested it on model systems. |
An-Jun Liu ; Bryan Clark; |
| 609 | Avoiding A Reproducibility Crisis in Deep Learning for Surrogate Potentials: How Massively Parallel Programming, Millions of Training Steps, and Numerics Combine to Create Non-determinism in Models and What This Means for The Simulated Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Similar repercussions are expected for scientific applications. Here we study the effects of non-determinism on the models produced for deep neural network potentials for molecular dynamics simulations, including how this model variability translates to variability in the description of the physical phase space and associated observables, and offer tips and best practices for achieving correctness and reproducibility within this new paradigm. |
Ada Sedova ; Ganesh Sivaraman ; Mark Coletti ; Wael Elwasif ; Micholas Smith ; Oscar Hernandez; |
| 610 | Free Energy Simulations with Machine Learning-based Forcefields for Prediction of Thermodynamic Properties of Molten Salts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will describe several methods we have tested for computing the excess chemical potential of molten lithium chloride using TI and MLFFs. |
Vyacheslav Bryantsev ; Luke Gibson ; Rajni Chahal ; Santanu Roy; |
| 611 | JARVIS-Leaderboard: Large Scale Benchmark of Materials Design Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. |
Kamal Choudhary; |
| 612 | First-principles Study of THz Dielectric Properties of Liquid Molecules with A Machine Learning Model for Dipole Moments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have constructed a versatile machine learning model of dipole moments applicable to molecular liquids. |
Tomohito Amano ; Yamazaki Tamio ; Shinji Tsuneyuki; |
| 613 | Machine Learning Molecular Conformational Energies Using Semi-local Density Fingerprints Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we describe a novel molecular descriptor that goes beyond structural data and incorporates the wealth of information contained in semi-local descriptors of the electron density (i.e., ρ(r) and ▽ρ(r))—the quantum-mechanical objects at the very heart of density functional theory (DFT). |
Yang Yang ; Zachary Sparrow ; Brian Ernst ; Trine Quady ; Zhuofan Shen ; Richard Kang ; Justin Lee ; Yan Yang ; Lijie Tu ; Robert Distasio; |
| 614 | Spectroscopy of Two-dimensional Interacting Lattice Electrons Using Symmetry-awareneural Backflow Transformations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this paper, we introduce a framework for embedding lattice symmetries in Slater-Backflow-Jastrow wavefunction ansatze, and demonstrate how our model allows us to map the ground state and low-lying excited states. |
Imelda Romero ; Jannes Nys ; Giuseppe Carleo; |
| 615 | Using Machine Learning to Predict The Adsorption Properties of Thiophene (C4H4S) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a machine learning (ML) study of the adsorption of thiophene (C 4H 4S) on various single metal and bimetallic (100) transition metal surfaces. |
Walter Malone ; Soleil Chapman; |
| 616 | Machine Learned Interatomic Potentials to Predict Solvatochromic and Stokes Shifts Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Accurate simulations of the excited state dynamics of chromophores in complex environments are a prerequisite to understanding important properties such as photostability, … |
Carlo Maino ; Nicholas Hine ; Vasilios Stavros ; Natércia Rodrigues; |
| 617 | Electronic Stopping Power Predictions from Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We aim to develop an affordable computational approach that provides the electronic stoppingpower for arbitrary trajectories of ions impacting a target material with an accuracy comparable to that of modern quantum mechanical first-principles simulations. |
Cheng-Wei Lee ; Logan Ward ; Ben Blaiszik ; Ian Foster ; Andre Schleife; |
| 618 | Predicting Properties of Van Der Waals Magnets Using Graph Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a study of two dimensional (2D) magnetic materials using state-of-the-art machine learning models that use a graph-theory framework. |
Peter Minch ; Romakanta Bhattarai ; Trevor David Rhone; |
| 619 | Optimizing Machine Learning Electronic Structure Methods Based on The One-electron Reduced Density Matrix Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a comprehensive analysis of the regression model used for learning the map linking the external potential to the 1-rdm. |
Nicolas Viot ; Xuecheng Shao ; Michele Pavanello; |
| 620 | Combining First Principles Theory and Experimental Characterization to Investigate Model Catalyst Surfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We integrate first principles theory with XRR measurements to gain insights into bonding and structure at the Al 2O 3(001)/water interface. |
Kendra Letchworth-Weaver; |
| 621 | Improving The Computational Efficiency of The Explicit-Implicit Hybrid Solvent Model for Simulations of The Electrochemical Environment Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the high computational cost associated with the model prevents its application in large length and time scale ab initio molecular dynamics simulations. In this presentation, we will present our latest effort to accelerate SOLHYBRID simulations without significantly compromising its accuracy. |
Duy Le; |
| 622 | A Molecular-scale Picture of The Electrical Double Layer at TiO2-electrolyte Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use the advanced deep potential long-range neural network method to simulate the interface between TiO 2 and electrolyte of varying pH values with ab initio accuracy. |
Chunyi Zhang ; Marcos Andrade ; Zachary Goldsmith ; Abhinav Raman ; Yifan Li ; Pablo Piaggi ; Xifan Wu ; Annabella Selloni ; Roberto Car; |
| 623 | First-Principles Molecular Dynamics Simulations of Indium Oxide/Water Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we carry out first principles molecular dynamics simulations with the SCAN functional and the Qbox code to study indium oxide/water interfaces under different hydroxyl coverages (100%, 98%, 83% and 66% hydroxylation), with the goal of characterizing the structural, electronic, and vibrational properties of the aqueous interfaces. |
Matthew Bousquet ; Giulia Galli ; Francois Gygi; |
| 624 | Understanding The Low Dielectric Constant of Nanoconfined Water Capacitors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we show that both experimental and theoretical studies suffer from intrinsic arbitrariness associated to the ill defined concept of a macroscopic dielectric constant in a microscopic 2D limit. |
Marivi Fernandez-Serra ; Emilio Artacho ; Matthew Dawber ; Jon Zubeltzu; |
| 625 | Reaction and Ionic Migration at The Electrode-electrolyte Interface in Solid State Batteries from Machine Learning Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we combine on-the-fly active learning based on Gaussian Process regression (FLARE) with local equivariant neural network interatomic potentials (Allegro) to construct a machine-learning force field (MLFF) to perform large-scale long-time explicit reactive simulation of a complete symmetric battery cell with ab initio accuracy. |
Jingxuan Ding ; Albert Musaelian ; Yu Xie ; Menghang Wang ; Laura Zichi ; Anders Johansson ; Simon Batzner ; Boris Kozinsky; |
| 626 | First Principles Derived Potential Barriers to Li-ion Transport Through Solid Electrolyte Interphases in Batteries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we develop and apply the Quantum Continuum Approximation (QCA), a methodology for coupling explicit Density Functional Theory (DFT) calculations of interfaces with Poisson-Boltzmann distributions of charge in bulk insulating systems to provide an equilibrium electronic potentiostat for first-principles interface calculations. |
Quinn Campbell; |
| 627 | A State-of-the-art Approach to Addressing The Missing Ingredients of Molecular Modeling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a state-of-the-art approach to tackle that problem by combining the non-equilibrium Green’s functions (NEGF) formalism with the quantum mechanics/molecular mechanics (QM/MM) method to include the voltage effects while fully accounting for the solvent with atomic resolution, but at an affordable computational cost, as implemented in the SIESTA code. |
Ernane Martins ; José Robles ; María ; Ivan Cole ; Pablo Ordejon; |
| 628 | Variational Quantum Algorithms for Computational Fluid Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To demonstrate the possibilities for the aeroscience community, we describe how variational quantum algorithms can be utilized in computational fluid dynamics. |
Dieter Jaksch ; Peyman Givi ; Thomas Rung ; Andrew Daley ; Martin Kiffner; |
| 629 | Methods to Enable Quantum Monte Carlo Simulations of Complex Functional Materials with Large Atom Count on Accelerators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For this reason, simulations are limited by the memory capacity of each accelerator. In this work, we employ two strategies to overcome this limitation in QMCPACK. |
Ye Luo; |
| 630 | Fast Discrete Laplace Transforms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work presents a fast DLT algorithm satisfying the necessary criteria. |
Yen Lee Loh; |
| 631 | Probing Hydrodynamic Crossovers with Dissipation-assisted Operator Evolution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we develop a novel technique to probe hydrodynamic crossovers across wide range of parameter regimes through a modified version of dissipation-assisted operator evolution (DAOE), a method which aims to reduce operator entanglement by suppressing components that negligibly contribute to hydrodynamic correlations during time evolution. |
Srivatsa N S ; Oliver Lunt ; Curt von Keyserlingk; |
| 632 | Continuum Limit of Finite Density Many-body Ground States with MERA Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an energy minimization scheme to obtain the ground state, and demonstrate that the continuum limit can be reached in a number of relevant models. |
Subhayan Sahu ; Guifré Vidal; |
| 633 | Structural Search of The Multi-scale Entanglement Renormalization Ansatz with Parallel Tempering Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Therefore, to capture such entanglement structures, TN structural optimization is both required and crucial. In this research, we propose an optimal structure search method of Multi-scale Entanglement Renormalization Ansatz (MERA) being capable of flexible entanglement operations owing to its internal loop structure. |
Ryo Watanabe ; Hiroshi Ueda; |
| 634 | A Quantum Monte Carlo Algorithm for Arbitrary Spin-1/2 Hamiltonians Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our algorithm enables the simulation of virtually any condensed matter Hamiltonian. |
Arman Babakhani ; Itay Hen ; Lev Barash; |
| 635 | A Self-Adaptive Spin-Constrained First-Principles Approach for Excited Magnetic States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a versatile, self-adaptive spin-constrained density functional theory formalism. |
Zefeng Cai ; Ben Xu; |
| 636 | Revisiting The Mathematical Foundations of Cluster Expansion Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a mathematically simple approach to CE modeling. |
Gus Hart; |
| 637 | Do The Single Band Hubbard Models Describe Superconductivity in The Cuprates? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The models are very challenging to simulate, but even harder to treat analytically. In this talk I will try to answer this question in two different ways. |
Steven White; |
| 638 | Metal-insulator Transition and Quantum Magnetism in The SU(3) Fermi-Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We demonstrate a self-consistent variant of the constrained path quantum Monte Carlo approach and apply the method to compute ground state correlations in the SU(3) Fermi Hubbard Hamiltonian on a square lattice at 1/3-filling. |
Chunhan Feng ; Shiwei Zhang ; Richard Scalettar ; Ettore Vitali ; Kaden Hazzard ; Eduardo Ibarra-García-Padilla; |
| 639 | Unitary Electron Gas Problem Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This research extends the conventional unitary Fermi gas model, characterized by local contact attraction, by integrating the challenges posed by charged fermions and their accompanying long-range Coulomb repulsion. |
Kun Chen; |
| 640 | Effective Mass Puzzle in The Electron Gas in Two and Three Dimensions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed a new systematic quantum field theory approach to investigate the effective mass of the uniform electron gas in the density regime applicable to simple metals. |
Daniel Cerkoney ; Pengcheng Hou ; Kun Chen ; Youjin Deng ; Gabriel Kotliar; |
| 641 | Exactly Solvable Models and Self-duality in The Problem of Two Linked Polymer Rings Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk the connection between a model of two linked polymers rings with fixed Gaussian linking number forming a 4-plat and the statistical mechanics of non-relativistic anyon particles is explored. |
Franco Ferrari ; Neda Abbasi Taklimi ; Luca Tubiana ; Marcin Piatek; |
| 642 | Transient Dynamical Phase Diagram of The Spin–boson Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We obtain the real-time dynamics of the sub-Ohmic spin–boson model using the numerically exact inchworm Quantum Monte Carlo algorithm. |
Olga Goulko ; Hsing-Ta Chen ; Moshe Goldstein ; Guy Cohen; |
| 643 | Scale-invariant Phase Transition of Disordered Bosons in One Dimension Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we show that hard-core lattice bosons with integrable power-law hopping decaying with distance as 1/r^α undergo a non-BKT continuous phase transition. |
Tanul Gupta ; Guido Pupillo ; Guido Masella ; Francesco Mattioti ; Nikolay Prokof’ev; |
| 644 | Multifractality in The Interacting Disordered Tavis-Cummings Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a realization of this model with cold atoms [ Nat. |
Francesco Mattiotti ; JEROME DUBAIL ; David Hagenmüller ; Johannes Schachenmayer ; Jean-Philippe Brantut ; Guido Pupillo; |
| 645 | Spectral Function of The Fermi Polaron with Auxiliary-field Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The Fermi polaron problem is of particular interest due to the host of quasiparticle excitations: the attractive polaron, a molecular dimer, and the repulsive polaron. In order to probe these excitations, we use the auxiliary-field quantum Monte Carlo method in the canonical ensemble on a discrete lattice to calculate the imaginary-time Green’s function for the polaron problem. |
Shasta Ramachandran ; Scott Jensen ; Yoram Alhassid; |
| 646 | Correlation Energy of The Two-dimensional Homogeneous Electron Gas with Screened Coulomb Potential Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we perform diffusion Monte Carlo and numerical effective field theory calculations on the 2DEG subjected to symmetric-gate screening across a range of densities and gate distances. |
Yiqi Yang ; Yubo Yang ; Kun Chen ; Miguel Morales ; Shiwei Zhang; |
| 647 | Thermodynamics of Disordered Square Lattice Models Using NLCEs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we use three different NLCE schemes, the L, rectangular, and square expansions, to study thermodynamic observables of spin models on the square lattice with continuous disorder in the bond strengths, J ∈ [-W,W]. |
Mahmoud Abdelshafy ; Marcos Rigol; |
| 648 | Ab Initio Investigations on The Quantum Dynamics of Excited Carriers in Condensed Matter Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our research goal is develop ab initio simulation approach to achieve a state-of-the-art understanding of multi-dimensional carrier dynamics in solid materials. |
Jin Zhao ; Zhenfa Zheng ; Qijing Zheng ; Xiang Jiang ; Oleg Prezhdo ; Yongliang Shi ; Jinjian Zhou; |
| 649 | Implementation of Velocity-gauge RT-TDDFTB Ehrenfest Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our calculations demonstrate that the approach enables large electron dynamics for periodic systems containing thousands of atoms on a modest computer cluster. |
Qiang Xu ; Bryan Wong; |
| 650 | AB-G0W0: An Efficient G0W0 Method Without Frequency Integration Based on An Auxiliary Boson Expansion Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently, we have demonstrated the exact connection between G 0W 0 and equation-of-motion (EOM) approaches [1]. Based on this connection, we propose a new and efficient method for the determination of G 0W 0 quasiparticle energies which avoids frequency integration and consequently commonly faced problems in G 0W 0 calculations. |
Johannes Tölle ; Garnet Chan; |
| 651 | Creating Bloch-Floquet States with Partially Coherent Driving Fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we examine to what extent an oscillating coupling field with finite temporal coherence, like that produced by a thermal bath of bosons, can drive Floquet phenomena. |
Jonah Haber ; Christopher Ciccarino ; Felipe da Jornada; |
| 652 | First Principles Calculation Using Multiple Scattering Theory at The Exascale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I will present our implementation of multiple scattering theory for first principles density functional calculations. |
Markus Eisenbach ; Yang Wang ; Franco Moitzi ; Vishnu Raghuraman; |
| 653 | Coherent-to-incoherent Crossover in The Ultrafast Dynamics of Electrons and Phonons in Photoexcited 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We here present a novel non-equilibrium Green’s function method [1] based on the simultaneous inclusion of the GW [2], Ehrenfest, and Fan-Migdal [3] self-energies. |
Enrico Perfetto ; Gianluca Stefanucci; |
| 654 | Quantum MASALA: Quantum MAterialS Ab Initio ELectronic-structure PAckage Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present QuantumMASALA, a compact package that implements different electronic-structure methods in Python. |
Manish Jain ; Shri Hari Soundararaj ; Agrim Sharma; |
| 655 | An Expressway Towards Heaven: High-Throughput Hybrid Density Functional Theory for Complex Condensed-Phase Systems Containing Thousands of Atoms Using SeA Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we provide an accurate, efficient, and robust algorithmic framework for performing high-throughput hybrid DFT calculations for large-scale finite-gap condensed-phase systems containing thousands of atoms. |
Hsin-Yu Ko ; Marcos Calegari Andrade ; Zachary Sparrow ; Ju-an Zhang ; Robert Distasio; |
| 656 | Ab Initio Prediciton of Vacuum Propagating Electronic States: A Truncated Green’s Function Approach for Use with Plane-wave Density-functional Theory Software Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While Coulomb truncation methods have been developed to limit simple charge-image effects, Kohn-Sham orbital-mediated electronic interactions between images become a major source of error when calculating scattering, vacuum-propagating, states. We will present a new, truncated Green’s Function approach to break periodicity along one or more dimensions in such a way that is compatible with standard plane-wave DFT pseudopotential codes, yet allows accurate calculation of scattering states at arbitrary energies. |
Tyler Wu ; Johannes Kevin Nangoi ; Tomas Arias; |
| 657 | Direct Computation of Berry Phase and Polarizations in Solids By Auxiliary Field Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a direct, ab initio computation of Berry phases with auxiliary field quantum Monte Carlo (AFQMC). |
Siyuan Chen ; Shiwei Zhang; |
| 658 | Quantitative Characterization of Flat Band States in A Molecular Orbital Model Via Hyperuniformity Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, to characterize the flat band state of the MO model, we employ a concept of hyperuniformity [5]. |
Takumi Kuroda ; Tomonari Mizoguchi ; Yasuhiro Hatsugai; |
| 659 | PBE-GGA Predicts The B8↔B2 Phase Boundary of FeO at Earth’s Core Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that fully anharmonic free energies computed with the PBE-GGA coupled with thermal electronic excitations reproduce the experimental phase boundary within uncertainties at P > 255 GPa, including the largely negative Clapeyron slope of –52 MPa/K. This study validates the applicability of a standard DFT functional to FeO under Earth’s core conditions and demonstrates the theoretical framework that enables complex predictive studies of this region. |
Zhen Zhang ; Yang Sun ; Renata Maria Wentzcovitch; |
| 660 | Pressure and Temperature Dependent Ab-initio Quasi-harmonic Thermoelastic Properties of Tungsten Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation we show the ab-initio temperature and pressure dependent thermoelastic properties of body-centered cubic tungsten. |
Xuejun Gong ; Andrea Dal Corso; |
| 661 | Theory and Simulation of Transient Absorption in Warm Dense Matter Created By An X-Ray Free-Electron Laser Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we describe an approach for theoretical simulations of x-ray absorption in XFEL generated warm dense copper based on the combination of a kinetic Boltzmann equation model and finite-temperature real-space Green’s function theory. |
Joshua Kas ; John Rehr ; Laurent Mercadier ; Andrei Benediktovitch ; Sˇpela Kruˇsiˇ ; Justine Schlappa ; Marcus Ag˚aker ; Robert Carley ; Giuseppe Fazio ; Natalia Gerasimova ; Young Kim ; Loic Guyader ; Giuseppe Mercurio ; Sergii Parchenko ; Jan-Erik Rubensson ; Svitozar Serkez ; Michal Stransky ; Martin Teichmann ; Zhong Yin ; Matjaˇz ˇZitnik ; Andreas Scherz ; Beata Ziaja-Motyka ; Nina Rohringer; |
| 662 | Phase Behaviour of The 1:1 Ammonia-Hydrogen Sulphide Mixtures at High Pressures and Temperatures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Tracing the MC with the isentropes of Uranus and Neptune indicates that in the shallow mantle of these planets, H 2S can stabilize by forming NH 3-H 2S molecular fluid that could phase-separate from superionic NH 3-H 2O mixtures. Our study reveals that increasing temperature lowers the band-gap which is most prominent in the Cc crystalline phase at 20 GPa, indicating that this phase can switch from semi-conductor to conductor in the high-temperature liquid state beyond 3000K. |
Sudip Kumar Mondal ; Andreas Hermann; |
| 663 | Isobaric Heat Capacity and Density of Liquid Lead : Ab Initio Calculation and Bayesian Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the case of liquid lead, inconsistencies in the experimental evaluation of Cp with different measurement techniques have been observed. To address these discrepancies, we employ Quantum Molecular Dynamics (QMD) simulations to assess the theoretical Cp. |
Vanessa Riffet ; Siberchicot Bruno ; Dubois Vincent; |
| 664 | Unveiling The Effect of Ni on The Formation and Structure of Earth’s Inner Core Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, its effects on the inner core’s structure and formation process are often overlooked due to its similar atomic number to Fe. Using ab initio simulations, we have found that the bcc phase can spontaneously crystallize in liquid Ni at temperatures above Fe’s melting point under inner core pressures. |
Yang Sun ; Mikhail Mendelev ; Feng Zhang ; Xun Liu ; Bo Da ; Cai-Zhuang Wang ; Renata Maria Wentzcovitch ; Kai-Ming Ho; |
| 665 | Thermoelastic Properties of Bridgmanite Using Deep Potential Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we present deep neural network potential models for Bm, developed using density functional theory (DFT) with various functionals. |
Tianqi Wan ; Chenxing Luo ; Renata Maria Wentzcovitch ; Yang Sun; |
| 666 | Phase Diagram of CaSiO3 Perovskite from Deep Potentials with Ab Initio Accuracy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We utilized a machine-learning method and novel thermodynamic integration techniques to investigate the phase diagram of CaPv at temperatures ranging from 300-3,000 K and pressures up to 130 GPa. |
fulun Wu ; Yang Sun ; Kai-Ming Ho ; Shunqing Wu ; Renata Maria Wentzcovitch; |
| 667 | Diagrammatic Methods for Dynamic Observables – Planckian Scaling in The 2D Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present a study of the frequency and temperature dependence of the optical conductivity in the weakly coupled two-dimensional Hubbard model using a renormalized perturbative expansion. |
James LeBlanc; |
| 668 | Self-Learning Monte Carlo Method with Equivariant Neural Networks: Progress in Electron-phonon Hamiltonians Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, certain aspects of this approach, such as extrapolation accuracy to larger systems, autocorrelation inheritance, training data locality assumptions, and symmetry enforcement remain less explored. In this work, we delve into these challenges using an electron-phonon Hamiltonian and determinant quantum Monte Carlo as test cases. |
Philip Dee ; Benjamin Cohen-Stead ; Steven Johnston; |
| 669 | On The Positive Definiteness of Green’s Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will show that response functions define an inner product on a Hilbert space and thereby induce a positive definite function. |
Emanuel Gull ; Alexander Kemper ; Chao Yang; |
| 670 | Efficient Imaginary Time Calculations Using The Discrete Lehmann Representation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will describe a few recent applications, including the efficient evaluation of imaginary time diagrams, a simple solution of the "tail-fitting" problem in the dynamical mean-field theory loop, and the discretization of imaginary time degrees of freedom on the Keldysh contour. |
Jason Kaye ; Kun Chen ; Olivier Parcollet ; Hugo Strand ; Nils Wentzell; |
| 671 | Fast Evaluation of Imaginary-time Feynman Diagrams Via Sum-of-exponentials Expansions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a deterministic algorithm for the efficient evaluation of low-to-intermediate-order imaginary time Feynman diagrams appearing in the bold strong coupling expansion of a quantum impurity model. |
Zhen Huang ; Jason Kaye ; Hugo Strand ; Denis Golez; |
| 672 | Dynamical Correlation Function from Complex Time Evolution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an approach to overcome the growth of entanglement during time evolution by tensor network methods. |
Olivier Parcollet ; Xiaodong Cao ; Miles Stoudenmire ; Yi Lu; |
| 673 | Using A Many-body Technique to Solve A One-body Problem Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The density matrix renormalisation group (DMRG) plays a central role in the study of correlated problems, in particular in one dimension. |
Xavier Waintal ; Yuriel Núñez Fernández ; Nicolas Jolly; |
| 674 | Solving The Bethe-Salpeter Equation in Real Frequencies at Finite Temperature Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We demonstrate that the ladder-type finite-temperature Bethe-Salpeter equation in the Hartree-Fock basis for the 3-point vertex function and, ultimately, systems’s polarization can be accurately solved directly on the real frequency axis using the diagrammatic Monte Carlo technique and series resummation. |
Nikolay Prokof’ev ; Igor Tupitsyn; |
| 675 | Stabilizing The Calculation of The Self-energy in Dynamical Mean-field Theory Using Constrained Residual Minimization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a simple and efficient method to calculate the self-energy in dynamical mean-field theory (DMFT), addressing a numerical instability often encountered when solving the Dyson equation. |
Harrison LaBollita ; Jason Kaye ; Alexander Hampel; |
| 676 | An Efficient Impurity Solver in DMFT for Multi-band Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Although several impurity solvers in DMFT[1] have been proposed, especially in multi-band systems, there are practical difficulties arising from a trade-off between numerical costs and reliability. In this study, we re-interpret the iterative perturbation theory(IPT)[2] from the perspective of the frequency dependence of the two-particle full-vertex, and extend it such that costs and reliability can be compatible. |
Ryota Mizuno ; Masayuki Ochi ; Kazuhiko Kuroki; |
| 677 | SmoQyDEAC.jl: An Analytic Continuation Package for Matsubara Correlation Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we introduce SmoQyDEAC.jl, a stand-alone Julia package in the SmoQySuite organization that implements the recently developed Differential Evolution for Analytic Continuation (DEAC) algorithm. |
James Neuhaus ; Nathan Nichols ; Debshikha Banerjee ; Benjamin Cohen-Stead ; Thomas Maier ; Adrian Del Maestro ; Steven Johnston; |
| 678 | Bayesian Optimization of Variational Wave Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an approach based on systematically improving the wave function approximator by representing the wave-function as a Gaussian Process (GP), in which the state is systematically modified by changing the parameters of the kernel. |
Alexander Shilcusky ; Gerald LaMountain ; Tales Imbiriba ; Pau Closas ; Adrian Feiguin; |
| 679 | Quantics Tensor Cross Interpolation for High-Resolution, Parsimonious Representations of Multivariate Functions in Physics and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a strategy, quantics TCI (QTCI), which combines the advantages of both schemes. |
Marc Ritter ; Yuriel Núñez Fernández ; Markus Wallerberger ; Jan von Delft ; Hiroshi Shinaoka ; Xavier Waintal; |
| 680 | Efficiency of The Minimally Entangled Typical Thermal State Algorithm in Quantum Critical Chains Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the computational efficiency of the METTS algorithm in quantum critical chains. |
Yasushi Yoneta ; Yuya Kusuki ; Kotaro Tamaoka ; Zixia Wei; |
| 681 | Real-space Renormalization Group in 3D with Well-controlled Approximations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In 2D criticality, like Ising model, those errors decay exponentially while the dimensionality of RG flows increases algebraically. This provides a promising framework for an accurate 3D real-space RG. |
Xinliang Lyu ; Naoki Kawashima; |
| 682 | Quantum Monte Carlo Simulations of Rydberg Atom Arrays Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss our recent QMC algorithm for exact simulations of Rydberg arrays in which we devise updates that allow for the efficient estimation of physical observables for typical experimental parameters, and show that the algorithm can reproduce experimental results of groundstates of large Rydberg arrays in two dimensions. |
Ejaaz Merali ; Roger Melko; |
| 683 | A Monte Carlo Algorithm for Calculating The Overlap Between Ground States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss a novel Monte Carlo algorithm for calculating the overlap between the ground states of two input quantum Hamiltonians and share some results demonstrating the applicability and scope of the technique. |
Itay Hen ; Lev Barash ; Amir Kalev; |
| 684 | Detecting The Energy Spectrum of Bound States with Random Walks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a simple model consisting of two types of corpuscular particles, ‘walkers’ and ‘antiwalkers’, undergoing an unbiased, homogeneous random walk. |
Paul-Henry Glinel ; Normand Beaudoin ; Alexandre Melanson; |
| 685 | Statistical Mechanics and Thermodynamics of Texts from Various Authors in The English Language Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Previous work has used the empirical frequencies of letters in words, in combination with Jaynes’ principle of maximum entropy, to obtain the interaction potentials which maximize the entropy of the resulting Boltzmann distribution of the energy of words [1,2]. In this work, we obtain these interaction potentials for various authors and examine differences in the resulting “thermodynamic’’ properties. |
Alfred Farris ; Effrosyni Seitaridou ; Fahd Tarek Hatoum ; Kristen Gram ; Jiayu Sui; |
| 686 | Interfacial Adsorption and Wetting Transition in The Classical Q-State Potts Model on Archimedean Lattices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We explore the phenomena of interfacial adsorption and critical wetting transition in the classical 2-dimensional q-state Potts model for several Archimedean lattices, including the triangular, square, honeycomb, and Kagome lattices. |
Benjamin Himberg ; Sanghita Sengupta; |
| 687 | Yang-Lee Zeros of Certain Antiferromagnetic Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For this purpose, we study two models, the nearest-neighbor model on a square lattice, and the more tractable mean-field model corresponding to infinite-ranged coupling. |
Muhammad Sedik ; Junaid Majeed Bhat ; Abhishek Dhar ; B Sriram Shastry; |
| 688 | Brownian Bridges for Stochastic Containment Using A Self-Adjoint Formulation of The Backward Fokker-Planck Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that continuous random walks, processes which model a wide variety of chemical and physical systems, can be conditioned to efficiently generate rare events. |
George Curtis ; Vivek Narsimhan ; Doraiswami Ramkrishna; |
| 689 | Efficient Sampling of Equilibrium Distributions with Energy-Informed, Scalable Diffusion Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We aim to achieve scalability and generalizability in our sampling methods through the use of physics-informed generative models. |
Sherry Li ; Grant Rotskoff; |
| 690 | Symmetry Breaking in The Grasshopper Problem Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will discuss numerical results as well as an analysis of why and how rotational symmetry is broken. |
David Llamas ; Kun Chen ; Adrian Kent ; Jaron Kent-Dobias ; Olga Goulko; |
| 691 | Many-body Effects in The X-ray Absorption Spectra of Liquid Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report a first-principles calculation of the XAS of water that avoids the approximations of prior work, thanks to recent advances in electron excitation theory. |
Fujie Tang; |
| 692 | Many-body Corrections in Self-consistent Field Approaches to X-ray Spectroscopy Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For example, density functional theory can be used to model core-excited states self-consistently with constrained orbital occupancies (so-called core-hole approaches) implying a single-determinant approximation for excited states. We have explored this implication explicitly to reveal the importance of many-electron contributions to X-ray transition amplitudes, beyond single-particle approximations [1,2]. |
David Prendergast; |
| 693 | Practical, Reliable, and Large-scale Calculations of X-ray Spectra Using The Bethe-Salpeter Equation Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will introduce the OCEAN code and some of the recent advances that have made it more accurate, easier to use, and more efficient. |
John Vinson; |
| 694 | Towards A New Paradigm for Machine Learning-driven Analysis and Surrogate Modeling for X-ray Absorption Spectroscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we focus on X-ray absorption spectroscopy (XAS), which is a premier tool for probing the local chemical environments of absorbing sites. |
Matthew Carbone; |
| 695 | Modeling Multiplet Effects in X-ray Spectroscopies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will discuss how to describe band-transitions, excitons and resonances in correlated quantum materials such as transition metal and rare earth compounds. |
Maurits Haverkort; |
| 696 | Combinatorial Summation of Feynman Diagrams Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a universal framework for efficient summation of connected or skeleton Feynman diagrams for generic quantum many-body systems. |
Evgeny Kozik; |
| 697 | A Large Scale Exact Diagonalization Study of Thermalization in A Non-integrable Quantum Spin Chain Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using a Krylov-subspace time evolution algorithm, we simulate the real-time dynamics of non-integrable finite spin rings to quite long times with high accuracy. |
Andreas Läuchli ; Ivo Maceira; |
| 698 | Superclimbing Dislocation in Solid 4He – A Path Toward New Class of 1D Quantum Fluids Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: More than a decade long search for the explanation of the unusual thermal, pressure and bias dependencies demonstrated by the superflow-through-solid (STS) effect (M. W. Ray and … |
Anatoly Kuklov ; Lode Pollet ; Nikolay Prokof’ev ; Leo Radzihovsky ; Boris Svistunov; |
| 699 | Universal Correlations As Fingerprints of Transverse Quantum Fluids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study universal off-diagonal correlations in transverse quantum fluids, which are a new class of quasi-one-dimensional superfluids featuring long-range-ordered ground states. |
Lode Pollet ; Anatoly Kuklov ; Leo Radzihovsky ; Nikolay Prokof’ev ; Boris Svistunov; |
| 700 | Quantum Spin Chains with Bond Dissipation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the effect of bond dissipation on the one-dimensional antiferromagnetic spin-1/2 Heisenberg model. |
Manuel Weber; |
| 701 | Quantum Phases of A Bilayer System of Dipolar Bosons with Antiparallel Polarization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Employing the quantum Monte Carlo method with a worm algorithm in continuum, we investigate the ground state phase diagram as a function of inter-particle distance (rs) and the separation between the two layers (dz). |
Chao Zhang ; Barbara Capogrosso-Sansone ; Massimo Boninsegni ; Nikolay Prokof’ev; |
| 702 | Soliton States From Quadratic Electron-Phonon Interaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present the first numerically exact study of self-trapped, a.k.a. soliton, states of electrons that form in materials with strong quadratic coupling to the phonon coordinates. |
Zhongjin Zhang ; Anatoly Kuklov ; Nikolay Prokof’ev ; Boris Svistunov; |
| 703 | Shaping Electronic Flows with Strongly Correlated Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recent theoretical advances enable the solution of models that capture the interplay between quantum correlations and confinement beyond a few channels. This problem is the focus of this presentation. |
Andre Erpenbeck ; Emanuel Gull ; Guy Cohen; |
| 704 | Frequency-dependent Superconducting States Revealed Using The Dynamical Linear Response Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We generalize this method to frequency-dependent fields in order to compute the dynamical pairing susceptibility. |
Olivier Gingras; |
| 705 | Compression of Matrix Product Density Operators (MPDO) and Application to Noisy Quantum Computer Emulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In practice however, noisy circuits produce an explosion of the memory footprint of MPDOs, making them unusable after only a few layers of gates. In this work we overcame this obstacle by designing a method to compress MPDOs in a systematic way. |
Corentin Bertrand ; Ambroise Müller ; Thomas Ayral; |
| 706 | Automatic Order Detection and Restoration Through Systematically Improvable Variational Wave Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Variational wave function ansatze are an invaluable tool to study the properties of strongly correlated systems. We propose such a wave function, based on the theory of auxiliary fields and combining aspects of auxiliary-field quantum Monte Carlo and modern variational optimization techniques including automatic differentiation. |
Ryan Levy ; Miguel Morales ; Shiwei Zhang; |
| 707 | Information-theoretic Approaches to Calculating Thermodynamic Entropy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: If the alloy is not fully random, or the gas is not ideal, then prior information contained in positional correlations becomes redundant, and the thermodynamic entropy falls below its ideal value to a quantifiable extent. In this talk we will demonstrate this principle to calculate absolute entropies for liquid metals, vibrating solids, and high entropy alloys directly from simulated configurations without the need for thermodynamic integration. |
Michael Widom; |
| 708 | Free Energy of The Order-disorder Phase Transition in FeV from Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We conducted an analysis of the free energy and vibrational entropy of chemically ordered and disordered body-centered cubic-based equiatomic iron-vanadium (FeV) using classical molecular dynamics simulations and harmonic Born-von Kármán (BvK) force constant fits to the molecular dynamics data. |
BIMAL K C ; Cesar Diaz-Caraveo ; Jorge Munoz; |
| 709 | Thermodynamic Integration Using Interatomic Force Constants Without Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Experimental phase transition temperatures of a variety of strongly anharmonic materials with dynamical instabilities including shape-memory alloys are recovered to mostly within 10% error. Such a combination of speed and accuracy enables the method to be deployed at a large-scale for predictive mapping of phase transition temperatures. |
Junsoo Park ; Zhigang Wu ; John Lawson; |
| 710 | Anansi: Progress Towards Developing A Highly Extensible High Performance Computing Molecular Dynamics Code Based on Generic Design Patterns Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A secondary goal of this work is to serve as a best practice guide for motivating others in designing molecular simulation codes. |
Arnold Tharrington; |
| 711 | Analyzing Dielectric Constants and Electrostatic Energies of Ionic Liquids: Mean-Field Theory and Stockmayer Fluid Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Fully atomistic molecular dynamics simulations of ionic liquids with long-range, multi-body electrostatic interactions can often pose computational and statistical challenges, especially when ionic liquids are polymerized. To address this challenge while minimizing model complexity, we have developed a coarse-grained Stockmayer fluid model. |
Siddharth Karkhanis ; Issei Nakamura; |
| 712 | A Novel High-Performance Framework for Concurrent Continuum-Atomistic Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. |
Tim Linke ; Dane Sterbentz ; Jonathan Belof ; Jean-Pierre Delplanque; |
| 713 | Dimensional Reduction and Commensurate-Incommensurate Magnetic Order Transition in FeI2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By constructing a simplistic spin model from the observed magnetization and neutron diffraction data and performing replica-exchange Monte Carlo simulations, we obtain the magnetic phase diagram in temperature and external magnetic field in agreement with previous studies at low temperature. |
Ying Wai Li ; Matthew Wilson ; Kipton Barros ; Martin Mourigal ; Cristian Batista ; Xiaojian Bai; |
| 714 | Surface Phase Diagrams from Nested Sampling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we extend NS to calculate surface phase diagrams, including all relevant translational, rotational, and vibrational contributions to the free energy. |
Mingrui Yang ; Livia Pártay ; Robert Wexler; |
| 715 | Machine Learning Structural Phases of A Flexible Stockmayer Polymer Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use machine learning methods to investigate structural phases and transitions in a chain of magnetic colloidal nanoparticles characterized by dipolar interactions and short-range Lennard-Jones attractive interactions (i.e., Stockmayer polymer). |
Dilina Perera ; Samuel McAllister ; Thomas Vogel; |
| 716 | Studying Interfacial Phenomena of Ionic Liquids Using Accurate Dynamics Coarse-Grained Models Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The increased attention and utilization that Ionic Liquids (ILs) have gained in the last couple of decades has been fueled by realization of their useful and unique physical and … |
Sergiy Markutsya ; Tyler Stoffel ; John Lawson ; Justin Haskins; |
| 717 | Accurate Volume Estimates for Basins of Attraction of Jammed Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that broadly adopted optimizers fail to capture simple geometric features of the energy landscape. |
Praharsh Suryadevara ; Mathias Casiulis ; Stefano Martiniani; |
| 718 | Title: On-the-fly Graph-theoretical Basin Generation Method for Kinetic Monte Carlo Approaches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, these obstacles manifest as ‘flickers’ — collections of states separated by low-energy barriers within an energy basin— and have negligible impact on system evolution. To circumvent this, we introduce the local basin approach based on graph-theoretical classification using NAUTY [1] that allows the on-the-fly construction and reconstruction of local basins. |
Md Mijanur Rahman; |
| 719 | Assessing The Accuracy of Various Exchange-Correlation Functionals in Capturing Nuclear Quantum Effects on The Melting Point of Ice Ih Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we benchmark the NQEs on the melting point of ice Ih using path integral molecular dynamics based on machine learning forcefields trained on DFT calculations with revPBE-D3, revPEB0-D3, SCAN, SCAN0, and PBE0-TS functionals. |
Yifan Li ; Bingjia Yang ; Chunyi Zhang ; Roberto Car; |