Highlights of Computational Physics (DCOMP) Talks @ APS 2023 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-2023 presentations in our digest console, which supports more features.
To search for work presented at APS-2023 on a specific topic, please make use of the search by venue (APS-2023) service. To summarize the latest research published at APS-2023 on a specific topic, you can utilize the review by venue (APS-2023) service. To synthesizes the findings from APS 2023 into comprehensive reports, give a try to APS-2023 Research. If you are interested in browsing presentations by author, we have a comprehensive list of all APS-2023 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 2023 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | High-Accuracy, High-Performance DFT Calculations on Exascale CPU-GPU Architectures with The RMG Code Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe the development of algorithms to further improve accuracy, convergence, and performance, as well as the implementation of advanced features such as hybrid functionals, semi-local pseudopotentials, and spin-orbit coupling. |
Emil Briggs; Wenchang Lu; Jerzy Bernholc; |
| 2 | Nearly Ab-initio MLFT Applied to Kα XES of 3d Transition Metal Oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, there are few applications of this approach to core-to-core emission. Here we present an extension of the DFT plus MLFT approach of Haverkort et al. [1] within the code Quanty, to achieve a nearly ab-initio calculation of core-to-core X-ray Emission Spectroscopy (XES) of these materials. |
Charles Cardot; Gerald Seidler; Joshua Kas; Fernando Vila; John Rehr; |
| 3 | 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; |
| 4 | Optimizing The Integration of Multireference Electronic Structure Methods with Non-Equilibrium Green’s Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss improvements to this methodology and analyze the relative importance of multireference correlation in characterizing non-classical charge transport effects. |
Erik Hoy; Andrew Sand; |
| 5 | Convergence of Quantum Transport Calculations with Respect to Atomic Basis Sets: Application to Graphene-based DNA Sequencing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, by carrying out DFT-NEGF calculations for a DNA nucleobase placed within the nanogap between two graphene nanoribbon electrodes we systematically test the number and extension of atomic basis sets and find that unconverged or overcomplete atomic basis sets can produce significantly misleading quantum transport calculation data. |
Jaeeun Kim; Han Seul Kim; Hyeonwoo Yeo; Seunghyun Yu; Yong-Hoon Kim; |
| 6 | Automated Wannierizations 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. The standard approach to construct MLWFs often requires initial guesses … |
Junfeng Qiao; Giovanni Pizzi; Nicola Marzari; |
| 7 | New Approach to Calculating Electronic Band Structure of Bi2Te3: Parametrized Tight-Binding Corrections to Density Functional Theory Wannier Hamiltonian Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The maximally localized Wannier approach [1] properly reproduces the DFT bands, whereas traditional parameterized tight-binding models, while incorporating experimental knowledge, are limited to a small number of parameters and unable to precisely describe all aspects of the band properties. To correct these deficiencies, we combine the strengths of both approaches, modifying the DFT Wannier Hamiltonian with small corrections, that are transferred to the matrix elements in a consistent way from an intuitively simple parameterized tight-binding form. |
Shima Sharifi Najafabadi; Stephen Fahy; Ivana Savic; |
| 8 | Real-space Green’s Function Approach for Intrinsic Losses in X-ray Spectra Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a complementary ab initio real-space Green’s function (RSGF) approach in terms of the dynamically screened core-hole Wc(ω) and the independent particle response function. |
John Rehr; Joshua Kas; |
| 9 | Unraveling The Origin of Chiroptical Properties in 2D Achiral-chiral Hybrid Lead Perovskites from First-principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We provide insights into the structure-property relationship in the achiral-chiral mixed system from first-principles calculations. |
Pranab Sarker; Hao Li; Deyu Lu; Tao Wei; Qiuming Yu; |
| 10 | Exploring Gradient-approximated Functionals for Strongly Coupled Light-matter Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently, we have introduced a computational efficient density functional [1] that only depends on the electron density and its gradients for QEDFT. In this work, we explore the accuracy of this functional for realistic multi-mode setups described by macroscopic QED. |
Cankut Tasci; Johannes Flick; |
| 11 | Towards A Unified Ab Initio Description of Excitations and Their Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Many-body perturbation theory (MBPT), in particular the Bethe-Salpeter equation, is the method of choice for tackling such problems to describe what is happening in experimental probes like photoemission, optical and x-ray absorption, electron-loss spectroscopy, etc. In this talk, I will provide examples along these lines, providing in-depth analysis of the underlying processes. |
Claudia Draxl; |
| 12 | First-principles Calculations of Excitons Including Radiative Recombination and Polaritonic Effects: The Retarded Bethe-Salpeter Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we describe a formalism to include retardation effects into the Bethe-Salpeter equation that is computationally efficient and gauge invariant. |
Zachary Mauri; Christopher Ciccarino; Felipe da Jornada; |
| 13 | Phonon-assisted Photoluminescence and Exciton Lifetime in Solids from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a universal first-principles methodology based on Heisenberg equation of motion to calculate the phonon-assisted photoluminescence spectrum and exciton lifetime at finite temperature. |
Chunhao Guo; Junqing Xu; Yuan Ping; |
| 14 | Excited-state Force Calculations from GW/BSE and DFPT: Development and Application to Organic Metal Halide Perovskites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We revisit this theory, with improvements to the underlying approximations, and implement it in a practical workflow for BerkeleyGW. |
Rafael Del Grande; David Strubbe; |
| 15 | Excitonic Effects on Nonlinear Optical Responses from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop an efficient ab initio approach to study second harmonic generation (SHG) and shift current including electron-hole interactions, and apply it to monolayer h-BN and MoS2. |
Yang-hao Chan; Steven Louie; Jiawei Ruan; |
| 16 | Vertical Excitation Energies of The SiV(0) Defect in Diamond Computed By The Spin-Flip Bethe-Salpeter Equation Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present calculations of singlet and triplet vertical excitation energies (that is, relative to the ground state energy at the ground state atomic coordinates) computed via the Spin-Flip Bethe-Salpeter Equation approach (“SF-BSE,” arXiv:2207.04549). |
Bradford Barker; David Strubbe; |
| 17 | Engineering Intermediate Band States in Cu-intercalated 2D Transition Metal Chalcogenides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we have studied the optoelectric properties of hybrid structures derived from Cu-intercalated atomically thin GeSe/SnS heterostructures. |
Srihari Kastuar; Chinedu Ekuma; |
| 18 | A Theoretical Design of Two-dimensional Thermally Activated Delayed Fluorescence Material Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, a two-dimentional TADF material is designed based on multiple resonance (MR) effect and density functional theory (DFT) grid search of the potential energy surface (PES) at an optimum interlayer distance. |
Siyu Gao; |
| 19 | Exchange-Driven Intermixing of Bulk and Topological Surface State By Chiral Excitons in Bi2Se3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we study excitonic effects in the bulk and surface of Bi 2Se 3 using the ab initio GW and Bethe-Salpeter equation (GW-BSE) approach with a fully-relativistic spinor formalism. |
Bowen Hou; Dan Wang; Bradford Barker; Diana Qiu; |
| 20 | Flat-band Induced Excitonic Insulator in A Carbon-based, Triangulene Kagome Lattice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A previous work shows that a specific 2-dimensional crystal of finite-size graphene triangles, a [4]triangulene Kagome lattice, possesses negative excitation energies of triplet excitons via a GW-BSE on top of DFT-LDA calculation[1], and thus could be a candidate for EI. Here we study the coherent ground state formed by excitons using a BCS-like theory, and explore the experimental signatures of such EI state (such as the local density of state (LDOS) and other electronic properties) from first-principles calculations. |
Jingwei Jiang; Aidan Delgado; Carolin Dusold; Adam Cronin; Felix Fischer; Steven Louie; |
| 21 | Excitonic Near Resonance-enhancement of Shift Currents in Monolayer NbOCl2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In 2D materials however, the reduced screening results in signficant many-body interactions and photo-excitations are more accurately described with excitons. We have developed a theoretical framework which captures these excitonic effects using many-body perturbation theory within the framework of nonlinear optical response. |
MingRui Lai; |
| 22 | Excitonic Properties of Monolayer and Bulk Hexagonal Boron Nitride Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As a result, we propose that both the strong screening from the substrate and the strong exciton-phonon interaction within h-BN should be considered as an important factor for exciton engineering in h-BN. |
Woncheol Lee; Ping Wang; Qiannan Wen; Zetian Mi; Mackillo Kira; Emmanouil Kioupakis; |
| 23 | First-Principles Study of The Doping-dependent Exciton and Trion Linewidth in Monolayer MoTe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Therefore, computational approaches and first-principles calculations can provide unique insights into the microscopic origin of such interactions and the nature of the associated scattering events. In this talk, we present results from first-principles calculations of Dyson-like equations associated with 3- and 4-body interacting particle problems (involving electrons and holes) to address this problem. |
Supavit Pokawanvit; Aurelie Champagne; Jonah Haber; Diana Qiu; Jeffrey Neaton; Felipe Jornada; |
| 24 | Invited Talk: Eric ShirleyOn Electron Spectroscopy Using Theory, X-ray Absorption and Resonant Auger Techniques Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A variety of theoretical methods treat electron excitation spectra (x-ray absorption, photoemission, Auger electron spectroscopy, or XAS, PES, AES). These include excited-state density-functional theory, the GW/Bethe-Salpeter (BSE) framework, real-space multiple-scattering methods, and the cumulant-based methodology meant to tackle satellites in spectra. |
Eric Shirley; |
| 25 | CleaRIXS: A Fast and Accurate First-principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By combining two diverse and established approaches to modeling electronic excited states (namely the response-based approach and the constrained-occupation approach), we introduce an ab initio, accurate, and efficient computational framework for simulation and analysis of RIXS spectra for electronic transitions. |
Subhayan Roychoudhury; David Prendergast; |
| 26 | Excitonic Effects in X-ray Absorption Spectra of Fluoride Salts and Their Surfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To this end, we explore fluorine K-edge XAS of mono- (Li, Na, and K) and di-valent (Mg, Ca, and Zn) fluoride salts from a theoretical standpoint and discover a surprising level of detailed electronic structure information about these materials despite the relatively predictable oxidation state and ionicity of the fluoride anion and the metal cation. |
Ana Sanz Matias; |
| 27 | Efficient Core-excited State Orbital Representation for Many-body X-ray Absorption Transitions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: X-ray absorption spectroscopy (XAS) is an explicit probe of the unoccupied electronic structure of materials and an invaluable tool for fingerprinting various electronic … |
David Prendergast; Subhayan Roychoudhury; |
| 28 | Debye-Waller Effects on X-ray Near-edge Spectra Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an ad hoc method to include Debye-Waller effects in theoretical near-edge spectra that are obtained without use of real-space multiple scattering. |
Eric Shirley; Joseph Woicik; Eric Cockayne; Igor Levin; |
| 29 | A New Formalism for Calculating Core Electron Binding Energies in Periodic Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: In reference [1], a formalism for calculating core electron binding energies in periodic solids, as measured in experimental X-ray Photoelectron Spectroscopy (XPS), was presented. … |
Juhan Matthias Kahk; Johannes Lischner; |
| 30 | Full-potential Multiple Scattering Calculations of Solids and Molecules Within The FEFF10 Code Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present an extension to the FEFF10 code that takes into account full, non-spherical potentials based on the treatment of Ankudinov et al. [3]. |
Joshua Kas; John Rehr; |
| 31 | Evaluation of The Excitation Spectra with Diffusion Monte Carlo on An Auxiliary Bosonic Ground State Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that this approach can take advantage of and correct for approximate eigenstates obtained with mean-field calculations or truncated interactions. |
Fernando Reboredo; Jaron Krogel; Paul Kent; |
| 32 | Spectral Density Calculations for Solids with Selected Configuration Interaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will discuss spectral density analysis of molecules and solids through many-body theory, using multireference wavefunctions in the framework of selected configuration interaction (sCI). |
Luis Rangel DaCosta; kevin gasperich; Michel Caffarel; Anouar Benali; |
| 33 | Ab Initio Predictions of Circular Dichroism in Chiral Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a framework for first-principles prediction of CD of chiral crystals starting from the independent particle approximation and identify key conceptual and computational extensions necessary beyond the well-established theory of CD in molecules. |
Christian Multunas; Andrew Grieder; Junqing Xu; Yuan Ping; Ravishankar Sundararaman; |
| 34 | Photoexcitation and Ionization of The Oxygen Vacancy in MgO Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a balanced ab initio investigation of the photoexcitation and photoionization process of the oxygen vacancy in MgO. |
Christian Vorwerk; Giulia Galli; |
| 35 | Applications of Variational Autoencoders for Polymer Nanocomposite Structure Generation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a novel deep learning workflow using variational autoencoders that takes as input a handful of uncorrelated structures to generate a larger ensemble of uncorrelated PNC structures with similar morphological features as the input. |
Shizhao Lu; Arthi Jayaraman; |
| 36 | Phonon Second Sound Over 200 K and Cubic Boron Arsenide As A Superior Semiconductor Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will report our observations of phonon second sound over 200K in graphite, and the simultaneously high phonon thermal conductivity, and electron and hole mobilities in cubic boron arsenide. |
Gang Chen; |
| 37 | Low and High Field Ambipolar Mobility in BAs Based on Two Phonon Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report an ab initio study of two-phonon electron and hole scattering processes in BAs at both low and high electric fields. |
Iretomiwa Esho; Austin Minnich; |
| 38 | High-performance Modeling of Electron and Phonon Transport Using Phoebe Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will report on ongoing new features of Phoebe, including the addition of magnetotransport calculations as well as new tutorials and updated performance benchmarks. |
Jennifer Coulter; Andrea Cepellotti; Anders Johansson; Boris Kozinsky; |
| 39 | Fully Anharmonic Thermoelectric Efficiencies from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: [1] However, an accurate first-principles assessment of electronic transport is challenging when such strongly anharmonic effects are active, since different electronic conduction mechanism can compete in this regime. In this work, we overcome this hurdle by combining approaches suited for assessing ionic conductivities, i.e., the Berry phase formalism, with temperature-dependent electronic-structure theory approaches [2] suited for assessing band-type transport in semiconductors. |
Christian Carbogno; Kisung Kang; Jingkai Quan; Matthias Scheffler; |
| 40 | Nonadiabatic Born Effective Charges in Metals and The Drude Weight Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we show that, in clean conductors, going beyond the adiabatic approximation results in nonadiabatic Born effective charges that are well defined in the low-frequency limit. |
Cyrus Dreyer; Sinisa Coh; Massimiliano Stengel; |
| 41 | Ab-initio High-field Transport and Noise in P-Si: Low Temperatures and High Frequencies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work highlights the use of high-field transport and noise phenomena as sensitive probes of microscopic charge transport phenomena in semiconductors. |
David Catherall; Austin Minnich; |
| 42 | Conductivity Predictions for Warm Dense Beryllium from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The standard method for WDM conductivity calculations, based on the Kubo-Greenwood formula, does not properly describe e-e or e-ph scattering processes. |
Brian Robinson; Andre Schleife; Stephanie Hansen; Alina Kononov; Andrew Baczewski; |
| 43 | Electronic Transport in Two-dimensional 2D- MXenes for Energy Storage Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our goal is to understand how the electronic transport properties depend on the chemical composition and surface termination using density functional theory (DFT), density functional perturbation theory (DFPT), and the linearized Boltzmann transport equation (LBTE) within the relaxation time approximation (RTA). We present a detailed study of the convergence behavior of the electrical conductivity in these systems, we compare the different levels of approximations and discuss techniques to reduce the computational cost of our calculations. |
Nesrine Boussadoune; Olivier Nadeau; Gabriel Antonius; |
| 44 | Ab-initio Piezoresistivity and Intervalley Scattering in N-Si Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we calculate the piezoresistivity and diffusion coefficient of Si from first principles at various temperatures and crystallographic orientations. |
Benjamin Hatanpaa; Austin Minnich; |
| 45 | Many-body Theory of Phonon-induced Spin Relaxation and Decoherence Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The spin-orbit interaction causes various dynamical phenomena that couple with phonons, such as spin precession and spin-flip e-ph scattering, which are difficult to describe with current first-principles calculations. In this talk, we present a rigorous framework to study phonon-induced spin relaxation and decoherence, by computing the spin-spin correlation function and its vertex corrections due to e-ph interactions [1,2]. |
Jinsoo Park; Yao Luo; Jin-Jian Zhou; Marco Bernardi; |
| 46 | First-principles Analysis of Charge Transport and Spin Relaxation in Germanium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a first-principles study of phonon-limited charge transport and T 1 spin relaxation times in bulk Ge. |
Shaelyn Iyer; Jinsoo Park; Marco Bernardi; |
| 47 | Coherent Charge Carrier Dynamics in The Presence of Thermal Lattice Vibrations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop the coherent state representation of lattice vibrations to describe their interactions with charge carriers. |
Donghwan Kim; Alhun Aydin; Alvar Daza; Kobra Avanaki; Joonas Keski-Rahkonen; Eric Heller; |
| 48 | The Electron Mobility of SnO2 from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we investigate the dependence of the phonon-limited electron mobility on temperature and free electron concentration from first principles. |
Amanda Wang; Kyle Bushick; Nick Pant; Woncheol Lee; Xiao Zhang; Samuel Poncé; Joshua Leveillee; Feliciano Giustino; Emmanouil Kioupakis; |
| 49 | Dynamical Properties of The Holstein Chain from Finite-temperature Density Matrix Renormalization Group Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present density-matrix renormalization group results for spectral functions and conductivities of the Holstein polaron and systems with a finite electron density in a Holstein chain. |
Fabian Heidrich-Meisner; Janez Bonca; David Jansen; |
| 50 | Exact Continuum Representation of Long-range Interacting Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Continuum limits are a powerful tool in the study of many-body systems, yet their validity is often unclear when long-range interactions are present. |
Andreas Buchheit; Torsten Keßler; Peter Schuhmacher; Benedikt Fauseweh; |
| 51 | Unconventional Superconductivity and Collective Excitations in Long-Range Interacting Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will demonstrate, how the Bardeen–Cooper–Schrieffer (BCS) theory of superconductivity can be extended to power-law interactions using the recently developed Singular Euler–Maclaurin Expansion for lattice system [1]. |
Benedikt Fauseweh; Andreas Buchheit; Torsten Keßler; Peter Schuhmacher; |
| 52 | A Journey to The Edge of Krylov Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we will introduce and present results for a relatively new player in the quantum complexity field, indeed a whole new notion of quantum complexity: Krylov complexity. |
Ruth Shir; Eliezer Rabinovici; Julian Sonner; Adrian Sánchez-Garrido; José Barbón; Ritam Sinha; |
| 53 | Quantum Trajectory Method for Particles with Spin 1/2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Novel numerical techniques [L. Dupuy, F. Talotta, F. Agostini, D. Lauvergnat, B. Poirier, and Y. Scribano, Journal of Chemical Theory and Computation (accepted)] are introduced in the propagation showing stable dynamics. |
Richard Lombardini; Bill Poirier; |
| 54 | Tracing The Successes and Failures of The HF-GKBA in Non-equilibrium Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will show that the highly restricted models are partly to blame for the poor performance of HF-GKBA. |
Cian Reeves; |
| 55 | Finite Temperature Phase Diagram of The Fully Frustrated Transverse Field Ising Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using quantum Monte Carlo simulations, we study the fully frustrated transverse field Ising model on the square lattice. |
Gabe Schumm; Kai-Hsin Wu; |
| 56 | Spin and Charge Excitations Across The Phase Diagram of The 2D Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We generate the longitudinal spin and charge susceptibilities for the 2D Hubbard model and employ our AMI toolset to obtain expressions that are explicit functions of chemical potential, temperature, interaction strength and frequency (both real and Matsubara). |
James LeBlanc; |
| 57 | Pairing Susceptibility in The 2D Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We compute only vertex diagrams in the perturbative series that directly relate to pairing and probe the full external momenta dependence of the pairing susceptibility. |
Rayan Farid; Maxence Grandadam; James LeBlanc; |
| 58 | A General Nonlinear Hall Current in Time-reversal Breaking Insulators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that in strained twisted bilayer graphene the new nonlinear contribution is comparable with measured deviations of the QAHE from perfect quantization. |
Daniel Kaplan; Tobias Holder; Binghai Yan; |
| 59 | Estimating The Reflected Entropy from Random Matrices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: So we approximate the entropy of purification with the average reflected entropy<S R(ρ AB)>, where ρ is a random density matrix. |
Zhuan Li; Roger Mong; |
| 60 | Correlation Consistent Effective Core Potentials for Late 3d Transition Metals Adapted for Plane Wave Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The construction involves several steps with increasing refinements in corresponding calculations of all-electron atoms using Coupled Cluster methods and optimizations of objective functions that include weighted atomic spectra, norm-conservations and molecular binding curves for hydride and oxide dimers. Our work demonstrates that it is possible to create effective core potentials with these stricter considerations and maintain high accuracy at reproducing atomic spectra and binding curves when compared to the all electron framework. |
Benjamin Kincaid; Lubos Mitas; Haihan Zhou; Guangming Wang; |
| 61 | Evaluating Quantum Expectation Values with The Off-diagonal Series Expansion Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a stochastic technique for evaluating the expectation values of evolved (pure) quantum states under a given Hamiltonian, based on the off-diagonal series expansion. |
Lev Barash; Uday Singla; Itay Hen; |
| 62 | Planckian Scaling of The Optical Conductivity in The 2D Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present a study of the optical conductivity using Algorithmic Matsubara Integration which allows for the evaluation of diagrammatic series up to a fixed order directly on the real frequency axis without relying on analytic continuation tools. |
Maxence Grandadam; James LeBlanc; |
| 63 | Phonon-assisted Linear and Non-linear Optical Processes from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss our recent advances of perturbation-theory-based theoretical characterization of phonon-assisted linear and nonlinear optical processes in both insulating and conducting materials. |
Xiao Zhang; |
| 64 | Impact of Phonons on Electron-Hole Interactions in Semiconductors and Insulators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will introduce our recent ab initio generalization of the Bethe-Salpeter equation (BSE) [2] to include phonon contributions to the dielectric screening and its impact on the interaction of photoexcited electron-hole pairs (excitons) in semiconductors and insulators (including standard III-V semiconductors, but also more complex ternary halide perovskites) [1]. |
Marina Filip; Jonah Haber; Antonios Alvertis; Armin Eghdami; Jeffrey Neaton; |
| 65 | The Special Displacement Method As A Unified Treatment of Anharmonicity and Electron-phonon Coupling in Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss first how the recent advances in nonperturbative supercell calculations can account separately for electron-phonon and phonon-phonon interactions. |
Marios Zacharias; |
| 66 | The Impact of Electron-Phonon Interactions in Monolayer Materials from First-Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We utilize first-principles theory to investigate the optoelectronic properties of a series of monolayer materials, emphasizing the role of electron-phonon interactions, a phenomenon that can dominate the properties of low dimensional systems due to their reduced screening. |
Sahar Sharifzadeh; |
| 67 | High-throughput Computations of Phonon-limited Electronic Transport Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present our approach offering a Wannier-free implementation of electron-phonon transport and present how automation offers possibilities to more effectively test the different possible relaxation-time approximations versus the fully iterative solution of the Boltzmann transport equations. |
Geoffroy Hautier; |
| 68 | Phonon-mediated Quantum Processes in Semiconductors from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present our work on the development and application of first-principles computational methods and codes for the predictive study of phonon-mediated quantum processes in semiconducting materials. |
Emmanouil Kioupakis; |
| 69 | How Spin Relaxes in Bulk Halide Perovskites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we leverage our recently-developed ab initio density-matrix dynamics framework [1, 2] to compute the spin relaxation time T 1 and ensemble spin dephasing time T 2 in a prototype halide perovskite, namely CsPbBr 3 with self-consistent spin-orbit coupling and quantum descriptions of the electron scattering processes. |
Kejun LI; Junqing Xu; Uyen Huynh; Jinsong Huang; Valy Vardeny; Ravishankar Sundararaman; Yuan Ping; |
| 70 | Effect of Phonon Scattering on Exciton Transport in Solid Pentacene Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study we present a many-body perturbation theory scheme to describe exciton transport in solid pentacene. |
Galit Cohen; Diana Qiu; Sivan Refaely-Abramson; |
| 71 | Phonon Screening of Excitons with The Ab Initio GW-Bethe-Salpeter Equation Approach and Wannier Interpolation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a first-principles approach based on MBPT, building on the framework introduced in prior work [1], to compute the phonon screening of excitons entirely from first principles [2]. |
Antonios Alvertis; Jonah Haber; Zhenglu Li; Steven Louie; Marina Filip; Jeffrey Neaton; |
| 72 | Strain Effects on Auger-Meitner Recombination in Silicon Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use first principles methods to quantify the effects of biaxial strain on both the direct and phonon-assisted Auger-Meitner recombination. |
Kyle Bushick; Emmanouil Kioupakis; |
| 73 | Relations Between T1 and T2 for Spin Systems with Electron-phonon Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that T 2, for electron-phonon scattering, can be understood simply as an extension of T 1 with appropriate averaging over the directions that the spins rotate in. |
Mani Chandra; Junqing Xu; Adela Habib; Christian Multunas; Joshua Quinton; Yuan Ping; Ravishankar Sundararaman; |
| 74 | Spin Decoherence and Dephasing in Crystals from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present direct real-time simulations of Hahn spin echo measurements using a first-principles density-matrix dynamics approach. |
Joshua Quinton; Mani Chandra; Junqing Xu; Yuan Ping; Ravishankar Sundararaman; |
| 75 | First-Principles Calculations of Polarons in Rutile and Anatase TiO2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, employing the newly developed method by our group, we report a systematic numerical study on the two most common polymorphs of TiO 2, rutile and anatase phase. |
Zhenbang Dai; Chao Lian; Jon Lafuente-Bartolome; Feliciano Giustino; |
| 76 | Ab Initio Many-body Theory of Polarons at All Couplings Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we present a self-consistent many-body theory of polarons that captures both limits and the intermediate regime within a single unified framework. |
Jon Lafuente-Bartolome; Chao Lian; Weng Hong Sio; Idoia Gurtubay; Asier Eiguren; Feliciano Giustino; |
| 77 | Coherent Phonon Driven Carrier Pumping in Topological Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using real-time time-dependent density functional theory, we show that accompanying the periodic topological switching, carriers can be gradually pumped from valence band to conduction band despite the orders of magnitude smaller of the phonon energy relative to the insulating gap. |
Tao Jiang; Peter Orth; Lin-Lin Wang; Feng Zhang; Cai-Zhuang Wang; Kai-Ming Ho; Jigang Wang; Yong-Xin Yao; |
| 78 | Topological Behavior in A Solvable 3D Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will show that the loop observables are robust to perturbations over ranges of temperatures and loop sizes that are large when the perturbation is small. I will present arguments for these claims, and show quantitative evidence using numerically exact calculations using Monte Carlo methods, with custom Monte Carlo moves to ensure ergodic sampling of configurations. |
Tian Xue; Zhiyuan Wang; Eduardo Ibarra-García-Padilla; Kaden Hazzard; |
| 79 | Ab Initio Maximally-Localized Exciton Wannier Functions for Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we leverage the MLWF scheme to construct maximally localized exciton Wannier functions (MLXWFs), representations of two-particle electron-hole states where the gauge freedom is used to enforce localization in the average electron-hole coordinate. |
Jonah Haber; Felipe Jornada; Diana Qiu; Jeffrey Neaton; |
| 80 | Exascale Simulations of Quantum Materials Guided By AI and Quantum Computing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will describe research and education on atomically thin two-dimensional and other materials using our AI and quantum-computing enabled exascale materials simulator (AIQ-XMaS). |
Aiichiro Nakano; |
| 81 | Large Scale Simulations of Soft Materials with Equivariant Deep Learning Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we will show how we can leverage the unique combination of scale and accuracy of Allegro to study complex, soft materials using large-scale Molecular Dynamics simulations. |
Simon Batzner; Albert Musaelian; Boris Kozinsky; |
| 82 | Multi-Scale Neural Network Molecular Dynamics Simulations for Polar Topology Control in Next Generation Ferroelectric Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we will focus on the use of machine learning based molecular dynamics in the rapidly developing field of polar “topotronics”, or the control of polar topologies in ferroelectric materials for development of next generation topological based electronics. |
Thomas Linker; Ken-ichi Nomura; Shogo Fukushima; Rajiv Kalia; Aravind Krishnamoorthy; Aiichiro Nakano; Kohei Shimamura; Fuyuki Shimojo; Priya Vashishta; |
| 83 | Learning The Committor Probability Using Data-driven Path Collective Variables Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed a new method aimed at predicting the committor probability for a system of two metastable states, focusing on a data-driven generalization of path collective variables. |
Arthur France-Lanord; Hadrien Vroylandt; Fabio Pietrucci; Benjamin Rotenberg; A. Marco Saitta; Mathieu Salanne; |
| 84 | Billions of Atoms with Machine Learning Interatomic Potentials: Application to Direct Heterogeneous Reactive Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We implement FLARE in LAMMPS with the Kokkos performance portability library, enabling efficient molecular dynamics simulations on GPUs across a wide range of system sizes. |
Anders Johansson; Yu Xie; Cameron Owen; Jin Soo Lim; Lixin Sun; Jonathan Vandermause; Boris Kozinsky; |
| 85 | Machine Learning Based Force-fields for Strongly Anharmonic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk we are going to introduce an “on-the-fly” machine learning method, that will automatically update the training data and refit the force-field once a new structure is encountered. |
Martin Callsen; Mei-Yin Chou; |
| 86 | DFT Aided Machine Learning Interatomic Potentials for Realistic Simulations of Low Dimensional System Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss the application of machine learning to develop accurate interatomic forcefields for reducing computational cost and accessing time and length-scale relevant to experiments in atomistic simulations of materials through two examples: the semiconducting-metallic transition of the Si(100) surface, and heat transport through grain boundaries in hexagonal boron nitride. |
Duy Le; |
| 87 | Decoding The Hydrogen Bond Network of Water in Carbon Nanotubes with Atomistic Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use large-scale molecular dynamics simulations with a machine learning potential to compute the infrared (IR) spectrum of water in carbon nanotubes (CNTs). |
Marcos Calegari Andrade; Tuan Anh Pham; |
| 88 | Kibble-Zurek Scaling Study of Phase Transition in Barium Titanate (BaTiO3) Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Far-from-equilibrium phenomena are some of the grand challenges of modern material science. Perovskite materials and their defect structures play an important role in a variety of … |
Nitish Baradwaj; Aravind Krishnamoorthy; Ken-ichi Nomurra; Aiichiro Nakano; Rajiv Kalia; Priya Vashishta; |
| 89 | Indicator Configuration: An Information-matching Method of Data Reduction for Training Interatomic Potential Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an information-matching method for selecting a minimal set of configurations, i.e., indicator configurations, that constrain the predictions of an IP for target material properties. |
Yonatan Kurniawan; Mark Transtrum; Cody Petrie; Dylan Bailey; |
| 90 | Phonon Anharmonicity in Quantum Paraelectrics Beyond Density-functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A detailed quantitative understanding of the phonon anharmonicity underpins the study of emergent properties in this class of materials, but poses significant challenges. In this talk, I will discuss an approach for calculating the temperature-dependent anharmonic properties of these materials with beyond density-functional theory accuracy. |
Carla Verdi; |
| 91 | Computing The Phononic Properties of The Metal-insulator Transition in LuNiO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present the first step in understanding and predicting the structural disproportionation transition in the rare earth nickelates. |
Sasaank Bandi; Chris Marianetti; |
| 92 | First-principles Study of Magnetic-field-dependent Thermal Conductivity in Magnetic Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work provides physical insights into mechanisms of spin-phonon interactions under magnetic field and field-dependent behaviors of magnetic materials. |
Xun Li; Lucas Lindsay; |
| 93 | Anharmonic Phonon Behavior Via Irreducible Derivatives: Molecular Dynamics and Self-consistent Perturbation Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we use the bundled irreducible derivative approach to efficiently and precisely compute cubic and quartic phonon interactions in CaF$_2$ and ThO$_2$, systematically obtaining the vibrational Hamiltonian purely in terms of irreducible derivatives. |
Enda Xiao; Chris Marianetti; |
| 94 | First-principles Studies of The Charge Density Wave Transition in Titanium Diselenide (TiSe2) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The goal is to develop a method to predict the CDW transition temperature and the nature of the CDW phase. |
Liang-Ying Feng; Joseph Hlevyack; Yao Li; Tai-Chang Chiang; Feng-Chuan Chuang; |
| 95 | Hubbard U Through Polaronic Defect States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we define a selection criterion based on the use of polaronic defect states for the enforcement of the piecewise linearity of the total energy upon electron occupation. |
Stefano Falletta; Alfredo Pasquarello; |
| 96 | Theory of Phonon Mode Interactions from Current Correlations and Applications in Disordered Solids and Liquids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we propose a new approach that makes use of the spatial Fourier component of the particle current (or momenta) to obtain the dispersion relationship without directly working with the dynamical matrix. |
Alexander Fullmer; Jacob Eapen; Anant Raj; |
| 97 | Novel Results Obtained By Modeling of Dynamic Processes in Superconductors: Phase-slip Centers As Cooling Engines Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Based on the time-dependent Ginzburg-Landau system of equations and finite element modeling, we present novel results related with physics of phaseslippage in superconducting wires surrounded by a non-superconductive environment. |
Iris Mowgood; Sara Chahid; Serafim Teknowijoyo; Armen Gulian; |
| 98 | A Combined First Principles and Phenomenological Approach for The Modeling of Coherent Phonons in Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We apply this approach to reproduce classic results in the field and compare expressions for the coupling of lattice dynamics with electronic response. |
Anubhab Haldar; Pierre Darancet; Sahar Sharifzadeh; |
| 99 | Thermal Conductivity and Theory of Inelastic Scattering of Phonons By Collective Fluctuations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the coupling of phonons to any general operator field and its consequences on the thermal conductivity of phonons. |
Léo Mangeolle; Lucile Savary; Leon Balents; |
| 100 | Spectral Heat Phonon Blocking Characteristics Across Inter-mixed and Oxidized Semiconductor Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we spectrally investigate thermal transport characteristics across the interfaces formed between Al metal and various semiconductors, such as Si, Ge, and GaAs by exploiting an acoustic phonon transmission spectroscopy technique which provides full transmission spectra of three acoustic branches. |
DoGyeom Jeong; Terumasa Tadano; Jongseok Lee; |
| 101 | Manipulating Electron and Phonon Flow Across Interfaces Using Structural Randomness Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our study provides new insights on the conventional wisdom to improve the interfacial transport using graded interfaces. |
Qichen Song; |
| 102 | Athermal Charge Effect of Improving The Plasticity of Metals: First-principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we propose that the electro-plasticity is induced by modified electronic structures due to the charge doping effect. |
SEUNGWOO YOO; Young-Kyun Kwon; |
| 103 | Recurrent Neural Networks for Many-body Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss our recent work on the use of autoregressive neural networks for many-body physics. In particular, I will discuss two approaches to represent quantum states using these models and their applications to the reconstruction of quantum states, the simulation of real-time dynamics of open quantum systems, and the approximation of ground states of many-body systems displaying long-range order, frustration, and topological order. |
Juan Carrasquilla; |
| 104 | Self-Averaging of Digital MemComputing Machines Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Digital MemComputing machines (DMMs) are a new class of computing machines that employ non-quantum dynamical systems with memory to solve combinatorial optimization problems [1]. We show that the time to solution (TTS) of DMMs follows an inverse Gaussian distribution, with the TTS self-averaging with increasing problem size, irrespective of the problem they solve. |
Daniel Primosch; |
| 105 | A Deep Learning Approach to Quantum Many-body Physics with Space Group Symmetries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we demonstrate an ANN-QMC approach that uses a modified convolutional neural network architecture as the wave function Ansatz. |
Tianshu Huang; |
| 106 | Solving Quantum Many-body Problems By Combining Artificial Neural Network with Variational Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we propose a modified neural network architecture to represent ground-state wave functions, using separate convolutional channels of different widths and depths for the amplitude and phase of the wave function. |
Xiaowei Ou; |
| 107 | Towards Neural Variational Monte Carlo That Scales Linearly with System Size Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Quantum many-body problems are some of the most challenging problems in science and are central to demystifying some exotic quantum phenomena, e.g., high-temperature … |
Or Sharir; Garnet Chan; Anima Anandkumar; |
| 108 | Systematic Improvement of Neural Network Quantum States Using Lanczos Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we propose a symmetry-projected variational solution in the form of linear combinations of simple restricted Boltzmann machines. |
Hongwei Chen; Douglas Hendry; Phillip Weinberg; Adrian Feiguin; |
| 109 | Progress on The Simulation of Ab-initio Hamiltonians Using Neural Network Quantum States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will discuss our recent work on the understanding of the choice of trial state defined by anti-symmetrix (symmetric) NN-wave function ansatzs for the study, in first (second) quantization, of molecular Hamiltonians projected onto a discrete basis. |
Javier Robledo Moreno; jeffrey cohn; Mario Motta; Jannes Nys; Giuseppe Carleo; Antoine Georges; |
| 110 | Fermionic Isometric Tensor Network States in 2D Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In one dimension, the density-matrix renormalization group (DMRG) algorithm gives practically exact ground state wavefunctions and energies for gapped systems and good approximations of ground states for gapless systems. |
Zhehao Dai; Yantao Wu; Taige Wang; Michael Zaletel; |
| 111 | Constructing Realistic Tight-binding Models Via Differentiable Programming Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this letter, we implement DP in constructing realistic tight-binding(TB) models that usually have a large number of parameters. |
Mengli Hu; |
| 112 | Autoregressive Neural Slater-Jastrow Ansatz for Variational Monte Carlo Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Direct sampling from a Slater determinant is combined with an autoregressive deep neural network as a Jastrow factor into a fully autoregressive Slater-Jastrow ansatz for … |
Stephan Humeniuk; Yuan Wan; Lei Wang; |
| 113 | Unreasonable Effectiveness of Pairwise Markov Random Fields in Finding Ground States of Stoquastic Hamiltonians Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce auto-regressive Markov random fields (MRF) as an ansatz for finding the ground states of stoquastic Hamiltonians. |
Yuchen Pang; Abhijith J.; Evan McKinney; Carleton Coffrin; Marc Vuffray; Andrey Lokhov; |
| 114 | Spectral Gaps Via Imaginary Time Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the spectral gap can be calculated as a simple ratio of the two expectation values calculated over the wave function propagated in imaginary time. |
Jacob Leamer; Alicia Magann; Denys Bondar; |
| 115 | Quasiparticle Self Consistent GW with Ladder Diagrams in W Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an extension of the quasiparticle self-consistent GW approximation (QS GW) to include vertex corrections in the screened Coulomb interaction W. |
Mark van Schilfgaarde; Brian Cunningham; Myrta Grüning; Dimitar Pashov; |
| 116 | Dynamical Renormalization of Interactions in Downfolded Hamiltonians with The Stochastic CRPA Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we develop and test the stochastic methods to efficiently downfold many-body interactions in large-scale systems. |
Mariya Romanova; Vojtech Vlcek; Guorong Weng; Arsineh Apelian; |
| 117 | On The Relation Between The GW Approximation and (Unitary) Coupled Cluster Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this contribution, we demonstrate the formal connection between the two theories. |
Johannes Tölle; Garnet Chan; |
| 118 | All-electron BSE@GW Method for Extended Systems with Numeric Atom-Centered Orbitals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present various convergence tests pertaining to numerical atomic orbitals, auxiliary basis set for the resolution-of-identity formalism, and Brillion zone sampling, etc. |
Ruiyi Zhou; Yi Yao; Volker Blum; Yosuke Kanai; |
| 119 | Cubic-Scaling Canonical GW Formulation for Solids Based on Tensor Hyper-Contraction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a cubic-scaling canonical GW formulation for solids based on tensor hyper-contraction (THC). |
Chia-Nan Yeh; Miguel Morales; |
| 120 | Development of GW-based Substrate Screening Methods for Strongly Coupled Molecule-metal Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we develop a new GW-based method that captures the significant orbital hybridization at the interface, extending the substrate screening approximation. |
Joseph Frimpong; Zhenfei Liu; |
| 121 | Stochastic Real-Time Second-Order Green’s Function Theory for Neutral Excitations in Molecules and Nanostructures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a real-time second-order Green’s function method (TD-GF2) for computing neutral excitations in molecules and nanostructures. |
Leopoldo Mejia; Jia Yin; David Reichman; Roi Baer; Chao Yang; Eran Rabani; |
| 122 | Embedding Vertex Correction in Stochastic GW Self-Energy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present a stochastic vertex-corrected $GWGamma$ method that embeds vertex correction in the one-shot GW ( G 0 W 0) self-energy. |
Guorong Weng; Vojtech Vlcek; |
| 123 | Quasiparticle, Exciton, and Optical Properties in Violet and Blue Phosphorenes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss our G 0W 0-BSE calculations on violet (Hittorf’s) and blue phosphorenes, two new 2D candidates in the phosphorus allotropes family. |
Ju Zhou; Tian-Yi Cai; Sheng Ju; |
| 124 | First Principles Calculation of Valley G-factors in Transition Metal Dichalcogenide Monolayers, with Dynamical Self-energy Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we develop an approach which provides quantitative predictions of the g-factors, taking into account many-body interactions from first principles. |
Fengyuan Xuan; Su Ying Quek; |
| 125 | Molecular Insights Into Optical Spectroscopy of Liquid Water and Ice Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We further assign the peaks with molecular orbitals and identify the molecular motifs for the optical excitons in ice and liquid water. |
Fujie Tang; Zhenglu Li; Chunyi Zhang; Diana Qiu; Xifan Wu; |
| 126 | Quantitative Many-body Electronic Structure of CaCuO2 and LaNiO2 from All-orbital DMFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Dynamic mean-field theory (DMFT) with a downfolded correlated space has been widely used to study the many-body electronic structure of high T c cuprate superconductors and their analog nickelates. |
Linqing Peng; Huanchen Zhai; Tianyu Zhu; Garnet Chan; |
| 127 | Charge Asymmetry in HD+ Ion and HD Molecule Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Within the framework of the variational method without assuming the Born-Oppenheimer (BO) approximation we consider vibrational states of the HD + and HD molecular species in the ground rotational state. |
Saeed Nasiri; Sergiy Bubin; ludwik Adamowicz; |
| 128 | Scaling of Particle Entanglement Entropy in Tomonaga–Luttinger Liquids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigate the particle entanglement entropy in a system of $N$ spinless fermions in the Tomonaga–Luttinger liquid regime. |
Harini Radhakrishnan; Matthias Thamm; Hatem Barghathi; Bernd Rosenow; Adrian Del Maestro; |
| 129 | All Quantum Spectra in One Shot Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To test the accuracy of the method, in this talk I will show an explicit calculation for a Fermi-Hubbard Hamiltonian, based on a unitary coupled-cluster ansatz. |
Carlos Benavides-Riveros; Lipeng Chen; Sebastián Mantilla; Christian Schilling; Stefano Pittalis; |
| 130 | Towards Adaptive High-order Simulations of Multiphase Compressible Turbulent Flows at Exa-scale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Under support from NSF an open-source software framework called AMR-H is being developed. |
Sanjiva Lele; Hang Song; Kristen Matsuno; Aditya Ghate; Akshay Subramaniam; Alex Aiken; |
| 131 | Exascale Computational Science on Frontier Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present Frontier’s hardware configurations in some detail, the software and programming models available on the system, and more importantly, how one can obtain access to Frontier and OLCF’s staff expertise to scale up their science. |
Reuben Budiardja; |
| 132 | Direct Numerical Simulation with Time Dependent Subspaces for Reduced-order Modeling (ROM) of Turbulent Compressible Reacting Flows Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Development of accurate predictive models in compressible reacting flows for practical fuels requires solving a large number of species transport equations. This can become … |
Jacqueline Chen; Swapnil Desai; Hessam Babaee; Seshu Yamajala; |
| 133 | Updates to A Public Turbulence Database System and Applications to Studying Local Features of The Energy Cascade Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe updates to an open big-data system that houses large datasets from direct numerical simulations of fluid turbulence. |
Charles Meneveau; Hanxun Yao; Michael Schnaubelt; Alex Szalay; P.K Yeung; Tamer Zaki; |
| 134 | Compressible Multiphase Flow Simulation at Near-exascale Via A Scalable GPU Implementation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method for simulating compressible multiphase flows that efficiently leverages GPU accelerators in the face of otherwise low arithmetic-intensity operations. |
Spencer Bryngelson; Henry Le Berre; Anand Radhakrishnan; |
| 135 | Turbulence at The Exascale: Particle Tracking and Asynchronous GPU Algorithm for Low-diffusivity Turbulent Mixing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recent advances in GPU algorithm development targeting the world’s first Exascale computer (Frontier) are making new milestones for direct numerical simulation of fluid turbulence with many trillions of grid points in a simplified domain achievable in the very near future. In this talk we present further work focusing on two fundamental turbulence phenomena: namely the dispersion of fluid or particulate material at high Reynolds numbers, and the mixing of transported substances with very low molecular diffusivity (such as salinity in the ocean). |
Pui-Kuen Yeung; Kiran Ravikumar; Stephen Nichols; Rohini Vaideswaran; |
| 136 | Exploration of The FleCSI Asynchronous Runtime for Large Scale Plasma Simulations on Heterogeneous Architectures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present our use of LANL’s FleCSI library, an adaptable infrastructure created to facilitate asynchronous multiphysics applications, to develop a new plasma dynamics simulation tool targeted for deployment on exa-scale machines. |
Robert Chiodi; Peter Brady; Zach Jibben; Oleksandr Koshkarov; Ryan Wollaeger; Svetlana Tokareva; Chris Fryer; Gian Luca Delzanno; Daniel Livescu; |
| 137 | Selected-Eddy Simulations (SES): A Novel Approach for Turbulence Simulations at Extreme Scales Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a novel method, namely Selected Eddy Simulations (SES), which resolve a subset of modes across the entire spectrum of scales and models the complementary set. |
Diego Donzis; |
| 138 | Structure and Dynamics of Puffing Plumes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we use three-dimensional numerical simulations of buoyant plumes across a range of conditions and configurations to characterize the effects of inlet Richardson and Reynolds numbers and two-plume interactions on the puffing frequency. |
Peter Hamlington; Michael Meehan; Omkar Patil; |
| 139 | Molecular-level Simulations of Turbulence Via The Direct Simulation Monte Carlo Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This paper describes objective technical results and analysis. |
Ryan McMullen; John Torczynski; Michael Gallis; |
| 140 | Supersonic Reacting Flows Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In recent years, the advent of massively parallel high-performance computing has enabled the use of large-scale direct numerical simulations (DNS) for the exploration of the reacting flow dynamics in extreme, previously inaccessible regimes. This talk will discuss the computational requirements and challenges associated with such extreme-scale DNS. |
Alexei Poludnenko; |
| 141 | High-Resolution Simulations of Richtmyer-Meshkov Instability and Variable-density Turbulence Induced By Reshock Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, a multi-mode RMI problem with the variable-density turbulence induced by reshock is studied using high-resolution Navier-Stokes simulations, where the highest resolution run has cell counts exceeding 4.5 billion and was computed on the 20 Petaflop machine Trinity of Los Alamos National Laboratory – one of the largest supercomputers in the world. |
Man Long Wong; Jon Baltzer; Sanjiva Lele; Daniel Livescu; |
| 142 | Multi-Precision Solvers for Non-Linear Systems on AMR Grids Using GPUs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Historically, flow calculations have relied exclusively on double precision floating point arithmetic and its unclear how much of a flow solver infrastructure can be moved to reduced precision without significantly compromising accuracy. In this work, we will address this question by utilizing iterative refinement and progressive precision to develop multi-precision solvers for non-linear systems on multi-level grids stemming from adaptive mesh refinement. |
Peter Brady; Bobby Philip; |
| 143 | Vibrational Dynamics Driven By Structural Symmetries and Complexities Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I will discuss recent advances in our understanding of vibrational behaviors of materials, particularly highlighting the role of structural complexities and symmetries in determining vibrational dynamics and transport. More specifically, I will discuss twist phase relations in materials with screw axes, translational phase relations between primitive and conventional geometries, how such relations manifest in measured spectra, and phonon scattering behaviors in layered structures. |
Lucas Lindsay; |
| 144 | Quartic Anharmonic Lattice Thermal Conductivity in 2D InS Monolayer: Self-consistent Phonon Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, the above-mentioned approach is used to study the phonon transport properties and the thermodynamic parameters using quartic anharmonicity by including the quartic IFCs of InS monolayer to find their significant effect on the value of lattice thermal conductivity. |
Eesha Andharia; |
| 145 | Zone-center Chiral Phonons from Broken Time Reversal Symmetry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This requires spin and phonon degrees of freedom to be treated on the same footing. We propose a model involving Hessian matrices and Berry curvature tensors in terms of both spin and phonon degrees of freedom, and develop a first-principles methodology to calculate them. |
Shang Ren; John Bonini; Massimiliano Stengel; Sinisa Coh; David Vanderbilt; Cyrus Dreyer; |
| 146 | Chiral Phonons Throughout Reciprocal Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have selected noncentrosymmetric materials in which chiral phononic effects are enhanced by structural and chemical factors, and calculated the distribution of chiral phonons throughout the Brillouin zone and their properties in order to predict chiral phononic responses to external perturbations ( e.g. electromagnetic and thermal stimuli). |
Carl Romao; Nicola Spaldin; |
| 147 | Entropy Contributions to Explain Thermal Expansion: Thermodynamics of The Invar Effect Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We explore a new method for obtaining the thermal expansion from the pressure dependence of the entropy. |
Stefan Lohaus; Pedro Guzman; Camille Bernal-Choban; Claire Saunders; Brent Fultz; |
| 148 | Electronic Density of States of Body-centered-cubic Fe Under Phonon Excitations, Boron Doping and Amorphization Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA) and which is supported by funds from the University of Illinois at Urbana-Champaign. |
Zhihao Jiang; Axel Hoffmann; Andre Schleife; |
| 149 | Quantum Nuclear Vibrations and The Electronic Properties of Molecular Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a study of the electronic properties of molecular crystals, with a focus on the effect of nuclear quantum motion and anharmonicity on their band gap. |
Arpan Kundu; Giulia Galli; |
| 150 | Impacts of Short-range Order on Thermal Conductivity of Si-Ge-Sn Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, by computing lattice thermal conductivity from first-principles calculations, we find that the thermal conductivity of Si-Ge-Sn alloys shows strong variation with atomic ordering. |
Shunda Chen; Tianshu Li; |
| 151 | Interfacial Thermal Transport in Bi2Te3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we employ reverse non-equilibrium molecular dynamics simulations (rNEMD) with a classical two-body interatomic potential (IP) [1], to examine the effect of specific interfacial structures on thermal transport in Bi2Te3. |
Aoife K. Lucid; Javier Troncoso; Jorge Kohanoff; Stephen Fahy; Ivana Savic; |
| 152 | Anomalous Thermoelectric Transport Phenomena from Interband Electron-phonon Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We explain the origin and magnitude of this effect using a general simplified model as well as first-principles Boltzmann transport calculations in recently discovered half-Heusler alloys. We identify general design rules for using this paradigm to engineer enhanced performance in thermoelectric materials. |
Boris Kozinsky; Natalya Fedorova; Andrea Cepellotti; |
| 153 | A Study Of The Heusler Alloy (Fe2V0.8W0.2Al) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The goal of our research is to search for large figure of merit (ZT) thermoelectric materials. |
Ming Yin; Darnell Coicous; Krystin Ferguson; Dania Collieand; ostonya thomas; Timir Datta; |
| 154 | Quasiharmonic Approximation Via Irreducible Derivatives: Low Symmetry Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Specifically, we study PbTiO$_3$ using density functional theory within various exchange-correlation functionals, computing the thermal expansion and the full elastic constant tensor as a function of temperature. |
Mark Mathis; Chris Marianetti; |
| 155 | First-Principles Simulation of Lattice Thermal Conductivity: Uncertainties from Different Flavors of Temperature-Dependent Force Constants Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we revisit the ultralow κ L of Tl 3VSe 4 and make a rigorous comparison using different flavors of IFCs. |
Zhi Li; |
| 156 | A Bayesian Machine-learning Approach to The Quantum Many-body ProblemInvited Talk: George Booth, King’s College London Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will consider the problem from a Bayesian perspective, whereby the many-body wavefunction is rigorously and statistically inferred from a set of support states, in a novel form we have denoted the Gaussian Process State. |
George Booth; |
| 157 | Electronic Excited States in Deep Variational Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The recently introduced deep QMC approach uses ansatzes represented by deep neural networks and generates nearly exact ground-state solutions for molecules containing up to a few dozen electrons, with the potential to scale to much larger systems where other highly accurate methods are not feasible. Here, we extend one such ansatz (PauliNet) to compute electronic excited states. |
Mike Entwistle; Zeno Schätzle; Paolo Erdman; Jan Hermann; Frank Noe; |
| 158 | Improving Machine Learning Modelling of Physical Properties with Isometry Invariants Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the efficient calculation of structural and compositional invariants across large inorganic materials datasets can improve data handling and model training in machine learning tasks, specifically to better understand, quantify, and impute the data. |
Alya Alqaydi; Bartomeu Monserrat; |
| 159 | Machine Learning Model of Generalized Force Field in Condensed Matter Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose an efficient implementation of the bispectrum method based on the concept of reference irreducible representations. |
Gia-Wei Chern; Puhan Zhang; Sheng Zhang; |
| 160 | Improvements to Neural Network Backflow Wavefunctions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we consider a number of methodological developments to improve upon NNBF including looking at multideterminant expansions. |
Zejun Liu; Bryan Clark; |
| 161 | Similarities and Differences in Flat-band Models with Randomness Detected By Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our previous work, we studied the phase classification of FB states of molecular orbital (MO) models by ML [3]. |
Takumi Kuroda; Tomonari Mizoguchi; Yasuhiro Hatsugai; |
| 162 | Studying The Superfluid Ground-State of The Unitary Fermi Gas with Fermionic Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The method we present here could be extended to study other s-wave superfluids. |
Wan Tong Lou; Gino Cassella; Halvard Sutterud; W Matthew Foulkes; Johannes Knolle; David Pfau; James Spencer; |
| 163 | Machine Learning Quantum Monte Carlo: Application to Water Clusters Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: A complete understanding of the hydrogen bond and proton transfer mechanism in water is still lacking, since it requires an accurate potential energy surface (PES) and very … |
Matteo Peria; Michele Casula; A. Marco Saitta; |
| 164 | Inverse Hamiltonian Design By Automatic Differentiation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we develop a general framework that can automatically design a Hamiltonian with desired physical properties by using automatic differentiation. |
Koji Inui; Yukitoshi Motome; |
| 165 | Variational Simulations of Fermionic Matter with Neural-network Quantum States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we discuss our recent progress on how to obtain the low-energy spectrum of fermionic Hamiltonians (on a lattice), by mapping local fermionic Hamiltonians onto local spin Hamiltonians, as well as embedding symmetries in fermionic NQS. |
Jannes Nys; Giuseppe Carleo; |
| 166 | Langevin Dynamics/Monte Carlo Simulations of Nanoscale Dielectric Function Modulations of Moire Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have developed a fast and flexible computational scheme to calculate the complex valued, frequency dependent dielectric function of correlated materials. |
Steven Hancock; |
| 167 | Machine Learning Universal Empirical Pseudopotentials for Density Functional Theory Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce a method to generate universal empirical pseudopotentials for density functional theory calculations with machine learning. |
Rokyeon Kim; Young-Woo Son; |
| 168 | Decoherence of Qubits in Spinless and Spinful Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In my talk, I will present our latest computational results on various spin defects in silicon carbide (SiC) and hexagonal boron nitride (hBN). |
Viktor Ivady; |
| 169 | Spin Relaxation and Dephasing in Solids from Ab Initio Density-matrix Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, this method describes contributions of the Elliott-Yatfet (EY) and D’yakonov-Perel (DP) mechanisms to spin relaxation, on an equal footing[1]. |
Yuan Ping; |
| 170 | Interactions of Electron Spin with Phonons: Spin Relaxation and Decoherence in Condensed Matter from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present a rigorous framework to compute spin-phonon interactions and phonon-induced spin relaxation and decoherence in condensed matter [1,2]. |
Marco Bernardi; |
| 171 | Understanding The Magnetic Environment of Spin Defects from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we discuss the properties of the environmental spin bath in spin defects, investigated using first-principles simulations. |
Mykyta Onizhuk; |
| 172 | First-principles Investigation of Optically Active Quantum Defects in Hexagonal Boron Nitride Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we summarize our recent efforts to predict and understand optically active quantum defects in h-BN using density functional theory (DFT) and cluster correlation expansion theory (CCE). |
Hosung Seo; Jieun Lee; Jaewook Lee; Huijin Park; Donggyu Yim; Mihyang Yu; Gichang Noh; |
| 173 | Intra- and Inter-layer Excitons of Two-dimensional Semiconductors on Substrates and in Magnetic Fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we discuss in particular (i) energetic red-shifts of TMDC monolayer excitons due to a supporting substrate [1], (ii) the layer dependence of polarizability-related shifts at TMDC surfaces [2], and (iii) magnetic-field induced shift and splitting of intra- and inter-layer excitons [3,4,5]. |
Michael Rohlfing; |
| 174 | Strong Bloch-Floquet Effects Driven By Excitonic Fields in Monolayer Transition Metal Dichalcogenides from A Time-dependent GW Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present first-principles calculations of Bloch-Floquet effects in a transition metal dichalcogenide (TMD) monolayer using a recently develop time-dependent GW method. |
Felipe da Jornada; Diana Qiu; Yang-hao Chan; |
| 175 | Optical Excitation Energies of Co@S Defect of WS2 Computed with The Spin-flip Bethe-Salpeter Equation Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Instead, we investigate the vertical excitation energies through the Spin-Flip Bethe-Salpeter equation approach [arXiv:2207.04549], which allows for the simultaneous calculation of ground- and excited-state energies for multiconfigurational open-shell systems. |
Arabi Seshappan; Bradford Barker; Nolan Kelly; David Strubbe; |
| 176 | First Principles Calculation of Electronic Circular Dichroism Including Exciton Effects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we demonstrate how to calculate electronic CD within the GW plus Bethe-Salpeter equation (GW-BSE) approach in MBPT through the application of Fermi’s Golden Rule. |
Nicholas Richardson; Bowen Hou; Victor Chang Lee; Diana Qiu; |
| 177 | Accelerating The Calculation of Absorption Spectra of Complex Materials at Finite Temperature Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In a recent work [1] we developed a framework to accelerate the calculation of the dielectric screening required for absorption spectra calculations at finite temperature, by using techniques based on regression analyses. |
Andrew Xu; Marco Govoni; Giulia Galli; |
| 178 | Real-time TDDFT for Excitons in Solids: Time-dependent Screening Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By using simple global hybrid functionals where the admixture of nonlocal exchange is controlled by the dielectric constant, optical spectra with accuracies comparable to the BSE can be achieved, at a fraction of the computational cost. As a first step towards extending this hybrid TDDFT approach into the real-time domain, we present a theory of time-dependent dielectric screening. |
Carsten Ullrich; Jared Williams; |
| 179 | Linear Response in Relativistic Quantum-electrodynamical Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we introduce relativistic QEDFT [3] in the linear response regime for molecules in optical cavities. |
Lukas Konecny; Valeriia Kosheleva; Heiko Appel; Angel Rubio; Michael Ruggenthaler; |
| 180 | Exciton Delocalization in Layered Perovskites from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we study the impact of several structural parameters of layered perovskites on their photophysics from first principles. |
Yinan Chen; Marina Filip; |
| 181 | Cavity Coupled Molecules and Solids from Finite Field DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we show that results equivalent to those from a CBOA functional can be obtained from the response of the molecule(s) or material to electric fields, with the cavity parameters (mode frequency and coupling strength) entering only in a post processing step. |
John Bonini; Iman Ahmadabadi; Samantha O’Sullivan; Johannes Flick; |
| 182 | Theory of Polariton-Mediated Photophysics in J Aggregates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present our recent work on understanding the disorder effect in the formation of exciton-polaritons in J aggregated and polariton/disorder-induced photophysical dynamics via multiscale and multiphysics modeling. |
Yu Zhang; |
| 183 | Optically Enhanced Dissociation of Divacancies in Diamond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: While ion implantation with thermal annealing is extensively employed to generate NV centers in diamonds, the detrimental formation of divacancy (VV) centers degrades the resulting spin and optical properties by introducing a source of decoherence. As designing an annealing time and temperature progression for the targeted removal of VV centers is challenging, in this project, we demonstrate that the optical excitation of the VV centers can be an additional method to mediate its dissociation. |
Yifan Yao; Andre Schleife; |
| 184 | First-principles Calculation of Excitonic Effects on Shift Current in The Ferroelectric Perovskite BaTiO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We apply this method to calculate the shift current of the ferroelectric perovskite BaTiO3 including quasiparticle and exciton effects and see that electron-hole interactions give rise to both a red shift and enhancement of the shift current near the band edge. |
Xian Xu; Yang-hao Chan; Diana Qiu; |
| 185 | The C-center in Silicon: An L-band Emitter with Memory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report the symmetry-allowed spin-orbit couplings in the triplet state, revealing an ISC preferentially populating the 0 sublevel, from where phosphorescence emission leads to the ground state. |
Péter Udvarhelyi; Anton Pershin; Péter Deák; Adam Gali; |
| 186 | Atomistic-scale Simulations of Realistic, Complex, Reactive Materials: The ReaxFF Method, Its Applications and Recent Developments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This presentation will describe the current concepts of the ReaxFF method, the current status of the various ReaxFF codes, including parallel implementations and acceleration methods. |
Adri Van Duin; |
| 187 | X(FF) Marks The Spot: Forces from Learned Multipoles for An Accurate Map of Condensed Phase Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method for building extremely accurate force fields using only data from first principles. |
Elizabeth Decolvenaere; Alexander Donchev; John Klepeis; David Shaw; |
| 188 | Investigation of Water Dielectric Properties in Confined Flat Plates Using Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we vary the confinement from a few nanometers to a micron and observe an interesting relationship between the degree of confinement, temperature, and dielectric properties. |
Hind Aljaddani; Priya Vashishta; Aiichiro Nakano; ankit mishra; RURU MA; |
| 189 | Dielectric Properties of Water in Confined Cylindrical, Spherical, and Bi-continuous Nano Porous Regions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Dielectric constant measures the capacity to store electrical energy of a material. How the dielectric constant of water changes in nanoconfined environment is important in … |
Jihan Zheng; |
| 190 | Computing Effective Non-Equilibrium Free Energies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: One reason for this is that separations are inherently a non-equilibrium processes, and our understanding of the driving forces for separation (and the related concept of effective free energies) is underdeveloped. We propose here a method to capture the effective free energies of non-equilibrium steady states so that they may be used to improve the dynamic separation properties of materials. |
AKWASI Ansah Antwi; |
| 191 | Impact of Grain Boundaries on Thermal Conductivity in Hexagonal Boron Nitride Sheets: A Study Based on Neural Network Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The neural network potential is trained using data from ab initio molecular dynamics simulation of small h-BN sheets with defects and grain-boundaries and validated through comparison of the results of the non-equilibrium MD simulations with prior experimental and theoretical observations. We show that the calculated thermal conductivity of a pristine h-BN sheet agrees with experimental and theoretical data (~ 500 W/m-K) and that the presence of grain-boundary in h-BN sheet increases its thermal resistance. |
John Janisch; Duy Le; Talat Rahman; |
| 192 | Towards Diffusion Monte Carlo Accuracy Across Chemical Space with Scalable Δ-QML Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the electronic many-body Schr ¨odinger equation. We show that when coupled with quantum machine learning (QML) based surrogate methods the computational burden can be alleviated such that QMC shows clear potential to undergird the formation of high quality descriptions across chemical space. |
Anouar Benali; O. Von Lilienfeld; Bing Huang; Jaron Krogel; |
| 193 | Atomic Structure Generation from Structural Fingerprints Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, finding data-efficient representations that are invariant to translations, rotations, and permutations, while remaining invertible to the Cartesian atomic coordinates remains an ongoing challenge. Here, we propose an alternative approach to this problem by taking existing non-invertible representations with the desired invariances and developing an algorithm to reconstruct the atomic coordinates through gradient-based optimization using automatic differentiation. |
Victor Fung; Shuyi Jia; Ganesh Panchapakesan; |
| 194 | Permutation-adapted Atomic Cluster Expansions and Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work outlines an all-analytic method for obtaining ACE descriptor sets without numerical steps and can be used for any system or ACE model. |
James Goff; |
| 195 | Exploring The Discrepancies, The Extrapolability, and The Interpolability of Machine Learning Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Given the identified errors and improved workflow are general to all MLPs, our study provides critical testing and general guidance for future development and improvements of accurate, robust, and reliable MLPs for atomistic modeling. |
Yunsheng Liu; Yifei Mo; |
| 196 | Theory of Non-linear Electron-phonon Coupling and Its First-principles Implementation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a novel non-perturbative theory for the electron-phonon coupling that can be implemented from first principles. |
Ion Errea; Raffaello Bianco; |
| 197 | Electron-phonon Renormalization of The Band Gaps of Solids from Wannier-localized Optimally Tuned Screened Range-Separated Hybrid Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present the use of the WOT-SRSH functional to calculate the phonon spectrum and band-gap renormalization of representative semiconductors and insulators and find it can reproduce the accuracy of higher order methods like GW at a reduced computational cost. |
Stephen Gant; Guy Ohad; Francesco Ricci; Maria Camarasa Gomez; Jonah Haber; Leeor Kronik; Bartomeu Monserrat; Jeffrey Neaton; |
| 198 | Nonuniform Grids for Brillouin Zone Integration and Interpolation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present two developments for the numerical integration over the Brillouin zone. |
Siyu Chen; Pascal Salzbrenner; Bartomeu Monserrat; |
| 199 | Anisotropic Migdal-Eliashberg Analysis of Superconductivity in Layered Li-Mg-B Compounds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We reinvestigate the superconducting properties of LiB and find that the electron-phonon coupling anisotropy is as essential as in MgB 2. |
Gyanu Kafle; Charlsey Tomassetti; Igor Mazin; Aleksey Kolmogorov; Elena Margine; |
| 200 | Calculating Temperature-Dependent Electronic Structure of Semiconductors Using A Dynamic Tight-Binding Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we propose an extension of the tight-binding (TB) formalism which allows for the efficient calculation of temperature-dependent properties of semiconductors with little computational effort. |
Martin Schwade; Maximilian Schilcher; David Egger; |
| 201 | Efficient Migdal-Eliashberg Calculations with Intermediate Representation Basis Using The EPW Code Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss the implementation and show results of some representative systems obtained using the EPW code with the IR basis. |
Hitoshi Mori; Tianchun Wang; Ming-Chun Jiang; Takuya Nomoto; Ryotaro Arita; Elena Margine; |
| 202 | Differential Formalism of Power Series Correction for Single Particle Electron Green’s Function: Applications to 1D Holstein Chain Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Based on our previous work on self-consistent power series correction formalism 1 present for single particle green’s function we present two ODE based formalisms of Power series correction that go beyond the cumulant approximation and are scalable and fast. |
Bipul Pandey; Peter Littlewood; |
| 203 | Efficient Compression of First-principles Electron-phonon Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a more efficient approach to parametrize e-ph interactions using a widely used compression technique, singular value decomposition (SVD). |
Yao Luo; Jinsoo Park; Dhruv Desai; Marco Bernardi; |
| 204 | Ab Initio Investigations of Optical Properties of MgS and CaS Beyond The Harmonic Approximation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using first-principles calculations based on density functional theory (DFT), we study the infrared (IR) optical properties of MgS and CaS. |
Maribel Núñez-Valdez; Artem Chmeruk; |
| 205 | Anomalous Pressure Dependence of Lattice Dynamics in PbTe: A Simulation Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, using molecular dynamics simulations in combination with an accurate machine-learning potential, we find an anomalous non-monotonic pressure dependence of the frequency of the transverse acoustic (TA) phonon in PbTe. |
Ruihuan Cheng; Yue Chen; |
| 206 | Efficient Full Relaxation of Crystal Structures with Quasiharmonic Approximation: Application to Pyroelectricity of GaN and ZnO Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop an efficient calculation scheme of quasiharmonic approximation (QHA) which enables the simultaneous optimization of all the structural degrees of freedom, i.e., the shape of the unit cell and the internal coordinates. |
Ryota Masuki; Takuya Nomoto; Ryotaro Arita; Terumasa Tadano; |
| 207 | Anderson Localization of Phonons in Multi-branch Mass-disordered Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Considering the model with three directions of lattice vibrations in the presence of mass disorder, we have investigated the interplay of inter-branch mixing and diagonal disorder in the context of phonon localization. |
Wasim Mondal; Yi Zhang; Tom Berlijn; N. S. Vidhyadhiraja; Hanna Terletska; |
| 208 | Pair Distribution Function Analysis of CoZr2-structure Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To that end, we have performed pair distribution function (PDF) analysis on neutron diffraction data taken on NOMAD at the Spallation Neutron Source. |
John Schneeloch; Despina Louca; Yoshikazu Mizuguchi; Yuto Watanabe; |
| 209 | Generating Constrained Stochastic Processes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Starting from constrained Brownian trajectories, I will highlight the notion of an effective Langevin equation and generalise it to the case of discrete-time processes, including the case of Lévy flights. |
Gregory Schehr; |
| 210 | Robust Computational Algorithm for Temperature-dependant Phonon Frequencies and Lifetimes Calculation Beyond The Perturbation Approximation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have implemented a robust algorithm to compute temperature-dependent phonon frequencies and lifetimes of crystals based on the molecular dynamics (MD) simulations of atomic velocity-velocity correlation functions. |
Jalaan Avritte; David Crawford; Jianjun Dong; |
| 211 | Adaptive Power Method for Estimating Large Deviations of Markov Chains Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss a stochastic algorithm based on a power method that adaptively learns the large deviation functions characterising the fluctuations of additive functionals of Markov processes. |
Francesco Coghi; Hugo Touchette; |
| 212 | Brownian Bridge Approximations for Barrier-Crossing Problems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, construction of a bridge requires solving a Backwards Fokker-Planck (BFP) equation which suffers from the “Curse of Dimensionality” and thus is impractical to compute on complex and high dimensional potential energy surfaces. Therefore, we propose leveraging approximate solutions in conjunction with an importance sampling scheme to correct (re-weight) any errors which occur. |
George Curtis; |
| 213 | Accelerating Multicanonical Monte Carlo Simulations with Irreversibility Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We review and design new strategies of introducing irreversibility to suppress the random walk behavior in Monte Carlo simulations. |
Ying-Wai Li; Thomas Vogel; |
| 214 | Scaling Dimensions from Linearized Tensor Renormalization Group Transformations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our current work, we put the TNRG method into the standard Wilsonian RG framework, and argue that scaling dimensions can be extracted directly from the linearized tensor RG transformation near a critical fixed point. |
Xinliang Lyu; Naoki Kawashima; RuQing Xu; |
| 215 | Leveraging Enhanced, Recursively Stratified Sampled Monte Carlo Integration for Accurate Molecular Partition Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Accurate molecular thermodynamics predictions are important for the modeling of atmospheric, industrial, and combustion processes. Most state-of-the-art methods handle … |
Gabriel Rath; Kai Leonhard; Mohammed Azzaoui; Wassja Kopp; |
| 216 | Rényi Entanglement Entropy in Complex Quantum Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a theoretical framework based on an optimal thermodynamic integration scheme, where the R’enyi entropy can be efficiently evaluated using regularizing paths [4]. |
Miha Srdinsek; |
| 217 | Markov State Model Optimization of Self-Assembly Protocols for Finite Subunit Pool Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we describe extending the method to systems where subunit depletion is non-negligible, by constructing MSMs as a function of the free monomer concentration. |
Anthony Trubiano; Michael Hagan; |
| 218 | Thermodynamic Limit in Computer Simulations Via Finite-Size Integral Equations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a generic method to compute IE from molecular dynamics simulations. |
Jose Sevilla Moreno; Robinson Cortes Huerto; Kurt Kremer; |
| 219 | From Molecular Dynamics to Lattice Boltzmann Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will show that is is possible to directly derive lattice gas and lattice Boltzmann from Molecular Dynamics throught a coarse-graining procedur [1]. |
Alexander Wagner; |
| 220 | Femto- Phono- Magnetism Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: What is the impact of nuclear dynamics on the light-spin interaction? In my talk I will advocate a parameter free ab-initio approach to treating ultrafast light-matter interactions, and discuss how this approach has led both to new answers to these old questions but also to the uncovering of novel and hitherto unsuspected early time spin dynamics phenomena [1,2]. |
Sangeeta Sharma; |
| 221 | Ultraweak Electron-phonon Coupling Strength in Cubic Boron Arsenideunveiled By Ultrafast Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose that preserving an ultrasmall EPC strength may be a prerequisite for exhibiting an ultrahigh thermal conductivity. |
Zhenyun Tian; |
| 222 | Self-energy Dynamics and The Mode-specific Phonon Threshold Effect in Kekulé-ordered Graphene Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Although electron-phonon interaction has been suggested by various time-resolved measurements to be important for the relaxation dynamics of graphene, the lack of energy- and momentum-resolved self-energy dynamics prohibits direct identification of the role of specific phonon modes in the relaxation dynamics. Here, by performing time- and angle-resolved photoemission spectroscopy measurements on Kekulé-ordered graphene with folded Dirac cones at the Gamma point, we have succeeded in resolving the self-energy effect induced by the coupling of electrons to two phonons at Omega_1 = 177 meV and Omega_2 = 54 meV, and revealing its dynamical change in the time domain. |
Hongyun Zhang; Changhua Bao; Shaohua Zhou; Michael Schüler; Thomas Devereaux; Shuyun Zhou; |
| 223 | First-principles Simulations of Ultrafast Phase Transition in Condensed-matter Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We developed a first-principles approach (time-dependent ab initio propagation, TDAP) that aims at providing robust dynamic simulations of light-induced, highly nonlinear phenomena by real time calculation of combined photonic, electronic and ionic quantum mechanical effects within a time-dependent density functional theory (TDDFT) framework. |
Mengxue Guan; |
| 224 | A Study of Nano-scale Electron Transport Using The McKelvey-Shockley Transport Framework Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study focuses on reformulating the electron McK-S equations to resolve energy-dependent fluxes, capture the effect of electric field, and include a more rigorous treatment of electron-phonon scattering. |
Qinxin Zhu; |
| 225 | Efficient and Reliable Scattering Rate Extraction for Materials with Complex Band Structures Using First-principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using first-principles calculations, we have developed a computationally practical approach to accurately compute scattering rate and carrier mobility, which extends existing methods for non-polar electron-phonon coupling, mainly for acoustic deformation potential scattering, to support optical deformation potential and intervalley scattering. |
Zhen Li; Patrizio Graziosi; Neophytos Neophytou; |
| 226 | A Mathematically-derived Formula Revealing The Fundamental Nature of The Doppler Effect, Cosmological Red-shift and Cherenkov Radiation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Included this theory, one single formula explains the fundamental nature of the Doppler Effect, Cosmological red-shift and Cherenkov radiation, which is the time scaling factor between the light emission time and observation time. |
Qian Chen; |
| 227 | Small Electron Polarons Formation and Transport in Tantalum Oxynitride: Low Mobility from Hopping Migration Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study provides a fundamental understanding of the charge trapping and formation of small polarons in TaON. |
Manoj Dey; Akash Singh; Abhishek Singh; |
| 228 | Sparse-rank Factorization Methods in Quantum Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Lanczos-based algorithms have been demonstrated to play a pivotal role in quantum computing and classical methods. I review the development of these methods for a variety of physical systems and new implementations. |
Thomas Baker; |
| 229 | Applying The Variational Principle to Quantum Field Theory with Neural-Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we introduce a variational ansatz to enable the application of the variational principle to 1D bosonic quantum field theories directly in the continuum. |
John Martyn; Di Luo; Khadijeh Najafi; |
| 230 | Learning Gradient Boosting Ground States for Quantum Many-Body Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Motivated by the rise of this method in various fields of data science and machine learning in general, we show in this work how the GBT method can be used together with the variational Monte Carlo framework to describe the ground state of quantum many-body systems. |
Vladimir Vargas-Calderón; Johan Ríos; Herbert Vinck-Posada; |
| 231 | Probing Interacting Topological Matter with Neural-network Quantum States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently, many-body quantum matter with topological orders has been efficiently represented by neural-network quantum states in the form of restricted Boltzmann machines. We extend its application to 2D topological materials with interactions, including generalized Kitaev honeycomb model in a magnetic field and frustrated bond-random Heisenberg antiferromagnets on a square lattice. |
Fan Yang; Dian Wu; Giuseppe Carleo; |
| 232 | Unified Graph Neural Network Force-field for The Periodic Table Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Furthermore, many material properties are known to be sensitive to slight changes in bond angles. We present an Atomistic Line Graph Neural Network (ALIGNN), a GNN architecture that performs message passing on both the interatomic bond graph and its line graph corresponding to bond angles. |
Kamal Choudhary; |
| 233 | Structure-motif-based Material Network for Functional Material Discovery Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss the construction of a material network using a structure-motif-based connection measure algorithm, to identify and categorize materials sharing common properties. |
Anoj Aryal; Huta Banjade; Qimin Yan; |
| 234 | Physically Informed Graph Neural Networks for Prediction of Optical Properties of Solid Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We here develop a physically informed graph neural network (GNN) to predict the frequency-dependent dielectric function of solid crystals, from which we can calculate all optical properties. |
Can Ataca; Akram Ibrahim; |
| 235 | Understanding Self-Assembly Behavior with Self-Supervised Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we show several permutation- and rotation-equivariant neural network architectures using attention mechanisms to solve self-supervised tasks on point clouds. |
Matthew Spellings; Maya Martirossyan; Julia Dshemuchadse; |
| 236 | Metric Geometry Tools for Automatic Structure Phase Map Generation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we describe a statistical tool to efficiently obtain a phase map from high-throughput measurements. |
Kiran Vaddi; Karen Li; Lilo Pozzo; |
| 237 | Graph Neural Network Accelerated Generalizable Stress Field Prediction for Mesh-based Finite Element Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our study, we develop GNN models to predict stress and strain distributions in a body subject to external loads. |
Bowen Zheng; Zeqing Jin; Changgon Kim; Grace Gu; |
| 238 | Modeling The Band Structure of Periodic Crystals with Physics-Informed Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a neural network architecture to model the wavefunction and band structure of a periodic crystal. |
Circe Hsu; Daniel Larson; Gabriel Schleder; Marios Mattheakis; Efthimios Kaxiras; |
| 239 | Using CycleGANs to Construct Training Data for Other Machine Learning Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an approach to generating "experimental"-like data by employing a cycleGAN to automatically add realistic features and noise profiles to simulated data. |
Abid Khan; Chia-Hao Lee; Pinshane Huang; Bryan Clark; |
| 240 | Contrastive Learning Reveals The Trajectory of Protein Structure Evolution Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The molecular structure of a protein in three-dimensional space can be represented by the spatial distances of all possible amino acid residue pairs, formulating a symmetric … |
Yong Wei; Baofu Qiao; Tao Wei; Hanning Chen; |
| 241 | Geometric Dynamic Variational Autoencoders for Learning Nonlinear Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop data-driven methods incorporating geometric and topological information to learn parsimonious representations of nonlinear dynamics from observations. |
Ryan Lopez; Paul Atzberger; |
| 242 | The Interaction of Electrons and Excitons with Phonons in Solids: Results from Model Problems and Ab Initio Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the first part of the talk I will present a novel mhechanism for electron-phonon interactions in solids that is shown by exact quantum Monte Carlo calculations to lead to relatively high superconducting transition temperatures in the dilute carrier limit. |
David Reichman; |
| 243 | Ultrafast Phenomena in Diamond and Silicon in The Presence of Crystal Defects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In order to analyze ultrafast phenomena in the presence of crystal defects we used finite temperature DFT to perform ab initio MD simulations of silicon and diamond with a defect density of up to 3%. |
Tobias Zier; Marie Kempkes; David Strubbe; |
| 244 | Vibrationally Resolved Optical Excitations of The Nitrogen-vacancy Center in Diamond Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: A comprehensive description of the optical cycle of spin defects in solids requires the understanding of the electronic and atomistic structure of states with different spin … |
Yu Jin; Marco Govoni; Giulia Galli; |
| 245 | Ab-initio Theory of Spin-phonon Relaxation for Paramagnetic Defects in Semiconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The theory of spin-lattice relaxation in solids were originally developed back in the 60’s by pioneering work of Orbach [1] and various others. |
Matthew Cambria; Ariel Norambuena; Yanfei Li; Hossein Dinani; Gergo Thiering; Aedan Robert Gardill; Ishita Kemeny; Vincenzo Lordi; Adam Gali; Jeronimo Maze; Shimon Kolkowitz; |
| 246 | Unified First-principles Description of Direct and Phonon-assisted Optical Absorption Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a new many-body formalism to capture both direct and phonon-assisted processes on the same footing. |
Sabyasachi Tiwari; Emmanouil Kioupakis; Feliciano Giustino; |
| 247 | First-principles Calculations of Charge Carrier Mobility in Semiconductors Including Charged Impurity Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we calculate from first principles the electron and hole mobilities and scattering rates limited by both carrier-phonon and carrier-ionized impurity scattering in three prominent semiconductor materials: Si, 3C-SiC, and GaP. |
Joshua Leveillee; Xiao Zhang; Emmanouil Kioupakis; Feliciano Giustino; |
| 248 | Ab Initio Study of Polarons in The Alkali Halides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 129, 076402 (2022)]. In this talk, we present a systematic application of these methods to a broad family of materials that span a very wide range of electron-phonon interaction strengths, the alkali halides. |
Chao Lian; Jon Lafuente-Bartolome; Weng Hong Sio; Feliciano Giustino; |
| 249 | Data-driven Solution of The Real-time Boltzmann Transport Equation: Speeding Up and Finding Patterns in First-principles Calculations of Nonequilibrium Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present a data-driven approach based on dynamic mode decomposition (DMD) to accelerate the solution of the electronic rt-BTE. |
Ivan Maliyov; Jia Yin; Chao Yang; Marco Bernardi; |
| 250 | Toward First Principles Magnon-Phonon Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will present an approach for computing magnon-phonon interactions from first principles. |
Khoa Le; |
| 251 | Simulating Electronic Excitation Induced Proton Transfer in Heterogeneous Environments Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work,we study how atomistic environments like water solvation and the presence of a material surface affect electron excitation-induced proton transfer in the o-hydroxybenzaldehyde (oHBA) molecule. |
Jianhang Xu; Ruiyi Zhou; Christopher Malbon; Tao Li; Volker Blum; Sharon Hammes-Schiffer; Yosuke Kanai; |
| 252 | Ultrafast Charge Dynamics and Optical Response in Bilayer WSe2: Impact of Excitons and Electron-phonon Interaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present here results of time-dependent density-functional theory, in the density-matrix implementation, combined with many-body theory for the charge dynamics and photoluminescence in bilayer WSe 2 with AA’-stacking order that is excited by an ultrafast laser pulse. |
Jia Shi; Volodymyr Turkowski; Talat Rahman; |
| 253 | Invited Talk: Kenneth Jansen Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will discuss the development of finite element methods for application to scale-resolving simulations on extreme scale computational resources. |
Kenneth Jansen; Jed Brown; John Evans; Riccardo Balin; James Wright; Leila Ghaffari; |
| 254 | A Machine Learning Approach for Second Moment Closure Modeling of Stably Stratified Turbulence Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use machine learning (ML) for closure modeling of the Reynolds Averaged Navier Stokes (RANS) equations applied to stably stratified turbulence (SST). |
Muralikrishnan Gopalakrishnan Meena; Andrew Simin; James Riley; Stephen de Bruyn Kops; |
| 255 | An Optimized Species-Conserving Monte Carlo Method with Potential Applicability to High Entropy Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a species-conserving Monte Carlo (MC) method, motivated by systems such as high-entropy alloys. |
Aziz Fall; Kaushik Dayal; Matthew Grasinger; |
| 256 | Tensor Network Methods for Solving The Vlasov Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Previously, we presented results on 2-D simulations of the Vlasov equation, which provides an ab-initio description of high-temperature plasmas. Here, we consider simulations in up to 6-D and analyze the performance of the tensor network methods in these higher dimensional calculations. |
Erika Ye; Nuno Loureiro; |
| 257 | Tensor Networks for Many-body Quantum Transport Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Tensor networks are making rapid progress in the efficient simulation of open quantum systems with non-Markovian interactions with particle reservoirs or heat baths. One such … |
Michael Zwolak; Gabriela Wojtowicz; Justin Elenewski; Marek Rams; |
| 258 | Disentangling Interacting Systems with Fermionic Gaussian Circuits: Application to The Single Impurity Anderson Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By applying a specific change of basis, defined by a quantum circuit obtained when compressing a fermionic Gaussian state, we find drastically improved computational efficiency. |
Ang-Kun Wu; Jedediah Pixley; Miles Stoudenmire; Matthew Fishman; |
| 259 | Performance of Real Space Quantum Monte Carlo and QMCPACK on GPU Accelerated Exascale Supercomputers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we report the performance obtained for a wide range of system sizes and discuss approaches to extend the complexity of materials that can be efficiently studied within current memory limits. |
Paul Kent; Ye Luo; Peter Doak; |
| 260 | Accumulative Reservoir Construction: Bridging Continuously Relaxed and Periodically Refreshed Extended Reservoirs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce an accumulative reservoir construction—an ARC—that employs a series of partial refreshes of the extended reservoirs. |
Gabriela Wojtowicz; |
| 261 | A Highly Efficient Delayed Update Algorithm for Evaluating Slater Determinants in Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we eliminate that bottleneck by iteratively updating those intermediate matrices and also show the full scheme of integrating the delayed update algorithm into a step of single electron move. |
Ye Luo; Jeongnim Kim; Paul Kent; |
| 262 | Towards Exascale Hybrid Electronic-Structure Theory Calculations Beyond 10,000 Atoms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present recent algorithmic advancements in memory parallelization and load-distribution that improve the performance of hybrid-functional calculations by two orders of magnitude compared to the original implementation in FHI-aims [1]. |
Sebastian Kokott; Florian Merz; Christian Carbogno; Andreas Marek; Yi Yao; Markus Rampp; Volker Blum; Matthias Scheffler; |
| 263 | Machine Learning Assisted Reverse Monte Carlo Modeling for Neutron Total Scattering Data Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this contribution, we aim at bringing in a novel approach combining the theoretical and experimental considerations. |
Yuanpeng Zhang; |
| 264 | Numerical Modeling of Dielectric Barrier Discharge Actuators Based on The Properties of Low-frequency Plasmons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A new phenomenological model is presented for the simulation of the plasma actuators based on the electrodynamic properties of low-frequency plasmons. |
Dina Soltani Tehrani; Gholamreza Abdizadeh; Sahar Noori; |
| 265 | Efficient Compression of Classical Functions Using Tensor Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will show exact low-bond-dimension MPS representations of important classes of functions including Fourier series and polynomials. |
Aaron Szasz; |
| 266 | Engineering Thermal Transport in Low Dimensional Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we discuss how phononic properties and thermal transport can be engineered and measured in nanowires and the challenges and progresses in the measurement of the thermal conductivity of nanostructures and low dimensional systems. |
Ilaria Zardo; |
| 267 | Electron Hopping Heat Transport in Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, the thermal transport properties that arise from electron hopping across a thermal gradient in a molecular conduction junction are examined theoretically. We illustrate how transport in a model junction is affected by varying the electronic structure and length of the molecular bridge in the junction as well as the strength of the coupling between the bridge and its surrounding environment. |
Galen Craven; |
| 268 | Effects of High-order Anharmonicity on The Thermal Transport in AgX (X=Cl, Br, I) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we investigate the lattice dynamics and thermal transport in AgX (X=Cl, Br, I) using perturbation theory up to the fourth order and a unified theory of thermal transport including population and coherence contributions. We find that the temperature renormalization of third-order force constants is significant for calculating the lattice thermal conductivities of AgCl and AgBr. |
OUYANG NIUCHANG; Yue Chen; |
| 269 | Effect of Higher-order Anharmonicity on The Phonon Lineshapes in Weakly-bonded Solids from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we show, using our recently-developed unified first-principles framework, that four-phonon scattering also critically affects the phonon lineshapes of NaCl, typically observed in inelastic neutron and Raman scattering experiments. |
Navaneetha Krishnan Ravichandran; |
| 270 | Persistence of Transverse Phonons Across Liquid-like Transition in Superionic Conductor KAg3Se2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we have performed an in-depth study of the lattice dynamics evolution across the superionic transition of KAg 3Se 2 by analyzing the thermally driven density fluctuations. |
Chen Wang; Yue Chen; |
| 271 | First-principles Phonon Calculations Using Self-consistent Extended Hubbard Functional Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We obtain on-site and inter-site Hubbard interaction parameters self-consistently based on the Agapito-Curtarolo-Buongiorno Nardelli pseudohybrid functional method. |
Wooil Yang; Seung-Hoon Jhi; Young-Woo Son; |
| 272 | Bloch Oscillations, Landau-Zener Transition and The Evolution of Topological Phase in The Bulk of Classical Pendula Arrays Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We analyze theoretically and experimentally the dynamics of a one-dimensional array of pendula that have a mild gradient in their self-frequency and where neighboring pendula are linearly coupled with a weak and alternating coupling strength. We show that the dynamics of this classical system map onto the quantum Su-Schrieffer-Heeger (SSH) model of electrons on a lattice in the presence of an electric field. |
Izhar Neder; |
| 273 | Reinforcement Learning Agent for Autonomous Predictive Material Synthesis and Transport Pathways Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use offline and online Reinforcement Learning (RL) to find optimal time series sequence facilitating the synthesis of desired materials and transport through porous media. In this study, we will demonstrate various RL strategies such as Deep Q Networks (DQN), Policy Based Learning (REINFORCE) and Tree Search Based Methods (MCTS) to solve these challenging problems applicable to a wide range of disciplines. |
ankit mishra; |
| 274 | Judicious Curation of DFT Machine Learning Datasets for Accurate, Flexible, and Transferrable Atomistic Potentials for Elemental Systems and Metal Oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Machine learning techniques have accelerated material discovery and expanded the impact of atomistic potentials by leveraging the predictive accuracy of density functional theory (DFT) to simulations with numbers of atoms and timescales unsuitable for DFT. We focus on the initial curation and subsequent systematic expansion of these training data for the machine-learning deep neural-network potentials (MLPs) training. |
Wissam Saidi; Christopher Andolina; Pandu Wisesa; |
| 275 | Probing Thermomechanical Properties of Two-dimensional Van Der Waals Architectures Using Surface Acoustic Waves Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We find nanopores have a dramatic effect on the thermal conductivity, which drops by an order of magnitude in a nanoporous MoS 2 monolayer. |
Anikeya Aditya; Nitish Baradwaj; ankit mishra; Ken-ichi Nomura; Aiichiro Nakano; Priya Vashishta; Rajiv Kalia; |
| 276 | An Unsupervised Data Mining Methodology for Analysis of Molecular Dynamics Sampling of Local Coordination Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We combine dimensionality reduction (UMAP) and unsupervised hierarchical clustering (HDBSCAN) to quantitatively characterize the coordination environment of chemical species within MD data. |
Fabrice Roncoroni; Ana Sanz Matias; Siddharth Sundararaman; David Prendergast; |
| 277 | Evaluating Robustness of Machine Learned Force Fields with Enhanced Sampling Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we explore the robustness of different machine learned force fields for different systems and machine learning models such as DeePMD, Graph Neural Network force fields, Gaussian Approximation Potential (GAP) by performing molecular dynamics simulations and evaluating free energy landscapes as function of appropriate collective variables. |
Gustavo Perez Lemus; Juan De Pablo; Pablo Zubieta; Yezhi Jin; |
| 278 | Structure and Dielectric Properties of Water and Aqueous Solutions Using Neural Network Quantum Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we use neural network quantum molecular dynamics (NNQMD) to capture quantum-mechanically accurate molecular configurations and evolution of the hydrogen bond network in an aqueous solution of LiOH as a function of concentration. |
RURU MA; Aravind Krishnamurthy; Nitish Baradwaj; Ken-ichi Nomura; Kohei Shimamura; Pankaj Rajak; Fuyuki Shimojo; Aiichiro Nakano; Rajiv Kalia; Priya Vashishta; |
| 279 | HubbardNet: Efficient Predictions of The Bose-Hubbard Model Spectrum with Deep Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a deep neural network (DNN)-based model, the HubbardNet, to variationally solve for the ground state and excited state wavefunctions of the one-dimensional and two-dimensional Bose-Hubbard model on a square lattice. |
Ziyan Zhu; |
| 280 | Ab Initio-based Deep Potential Simulation of 2D Confined Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: From the DP molecular dynamics simulation, we calculate the infrared spectra. |
Iman Ahmadabadi; Marcos Calegari Andrade; Pablo Piaggi; Roberto Car; |
| 281 | Thermodynamics and Phase Behavior of Alkali Metal Mixture Using Ab-initio-based Machine Learning Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We constructed interatomic potentials based on ab-initio results by training with artificial neural networks. |
Ayu Irie; Akihide Koura; Kohei Shimamura; Fuyuki Shimojo; |
| 282 | Physically and Chemically Inspired Kernel-based Neural Network for Constructing Accurate and Efficient Machine Learning Force Fields for Hundreds of Atoms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our work, we combined the advantages of both approaches in a single ML architecture capable of accurately reconstructing force fields (FF) for systems of varying complexity from small (MD17 dataset [1]) and intermediate-sized (MD22 dataset [2]) molecules and molecular complexes to large-scale periodic systems with hundreds of atoms per unit cell (MAPbI3). |
Igor Poltavskyi; Anton Charkin-Gorbulin; Artem Kokorin; Alexandre Tkatchenko; Grgory Cordeiro Fonseca; |
| 283 | Bonded Potential Dynamics in Chemically-Specific Coarse-Grained Models of Polymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: 154,084114 (2021)], we studied a coarse-grain (CG) model that aims to preserve both chemical specificity and dynamics of a polymer melt. |
Frederick Phelan; Lilian Johnson; |
| 284 | Chiral Phonons in Lattices with C4 Symmetry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work reveals chiral phonons beyond the hexagonal lattices and paves the way for further exploration of chiral phonon physics in square/tetragonal materials and metamaterials. |
Qianqian Wang; |
| 285 | Anharmonic Phonons from Minimal Symmetrized Basis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method that relies on a highly efficient reciprocal-space representation that fully exploits symmetries to minimize the number of degrees of freedom. |
Ibrahim Buba Garba; Lorenzo Paulatto; Michele Casula; |
| 286 | Resonant Amplification of Hydrodynamic Temperature Waves in Graphite Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we investigate from first principles the conditions determining the emergence and magnitude of temperature waves in graphite, also analyzing analogies and differences emerging from describing their evolution using Cattaneo’s equation [ Comptes Rendus 247, 431 (1958)] or the viscous heat equations [ Phys . |
Michele Simoncelli; |
| 287 | When Does The Tamura Model of Phonon-isotope Scattering Break Down? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we compare the Tamura model to the ab initio computed non-perturbative phonon-isotope scattering T-matrix for a set of well-studied materials. |
Nakib Protik; Claudia Draxl; |
| 288 | Revisiting The Question of Second Sound in Germanium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, a complete microscopic picture that captures the mechanism responsible for occurrence of second sound remains elusive. By directly solving the linearized phonon Boltzmann transport equation (LBTE), we take a step in addressing this missing piece. |
Samuel Huberman; Jamal Abou Haibeh; Chuang Zhang; Qichen Song; |
| 289 | Excited Singlet and Triplet States of The Negatively Charged NV-center in Diamond Calculated Using A Variation Density Functional Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The method makes use of direct optimization of the orbitals in a cell subject to periodic boundary conditions [1]. |
Hannes Jonsson; Aleksei Ivanov; |
| 290 | First Principles Application of The Guyer Criteria and Heat Pulse Simulation for Phonon Hydrodynamics in Fluorides and Alkali Hydrides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we employ an ab-initio framework to study phonon hydrodynamics in fluorides and alkali hydrides crystals: sodium fluoride (NaF), lithium fluoride (LiF), lithium hydride (LiH), and sodium hydride (NaH). |
Samuel Huberman; Jamal Abou Haibeh; Chuang Zhang; |
| 291 | Vibrational Modes in High-Configurational-Entropy Rocksalt Oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose that high-entropy oxides are a rich playground to study and probe phonon localization by calculating inverse participation ratios. |
Connor Wilson; David Crandles; Ganesh Ramachandran; |
| 292 | Theory-guided Design of High-strength, Ductile Multi-principal-element Alloys Within Physics-based Metrics for Machine-learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For accelerated design of multiple-principal-elements alloys (MPEAs) as promising materials for next-generation energy technologies, we present a rapid theory-guided down-selection for combinatorial synthesis of high-temperature MPEAs having high-strength and ductility. |
Duane Johnson; Prashant Singh; Andrey Smirnov; Nicolas Argibay; Gaoyuan Ouyang; Jun Cui; |
| 293 | Zentropy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our newly termed zentropy theory integrates them into a nested formula to account for disorder and fluctuations from the electronic scale to the macroscopic scale of the system 1. In this presentation, the zentropy theory is introduced through the combined law of thermodynamics containing entropy production due to internal processes, and its capability is demonstrated through prediction of emergent behaviors in magnetic and ferroelectric materials including singularity at critical points, effects previously thought to be explainable exclusively via strong correlated physics. |
Zi-Kui Liu; |
| 294 | Plasmonic High-entropy Carbides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we propose plasmonic transition-metal high-entropy carbides as a class of multifunctional materials. |
Stefano Curtarolo; Arrigo Calzolari; Corey Oses; Cormac Toher; Marco Esters; Xiomara Campilongo; Sergei Stepanoff; Douglas Wolfe; |
| 295 | Phase Prediction in High Entropy Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a Multi-Cell Monte Carlo algorithm, or (MC)^2, for predicting stable phases in chemically complex crystalline systems. |
Maryam Ghazisaeidi; |
| 296 | Data Driven Discovery and Optimization of High Entropy Alloys and Their Hydrides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk will survey a variety of data-driven (high entropy) hydride discovery exemplars representing efforts between Sandia and a group of international collaborators. |
Matthew Witman; |
| 297 | GW in Gaussian Bloch Orbitals for Solids – Relativistic Effects, Pseudopotentials, and Impacts of Different Self-consistency Cycles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To access the real axis quantities, we are using Nevanlinna analytic continuation. |
Dominika Zgid; Gaurav Harsha; Vibin Abraham; Ming Wen; Chia-Nan Yeh; Sergei Iskakov; Emanuel Gull; |
| 298 | Mixed Stochastic-Deterministic Approach for GW Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a combined stochastic-deterministic approach to reciprocal-space GW calculations that achieves quasi-quadratic scaling while incurring negligible error, <100 meV in quasiparticle energies. |
Aaron Altman; Sudipta Kundu; Felipe da Jornada; |
| 299 | BerkeleyGW on The Path to Exascale Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: On the path to exascale, graphics processing units (GPUs) dominate the HPC landscape, requiring developers to adapt and redesign their core implementations to effectively leverage the novel hardware paradigms. Here we present the various strategies employed to tackle these portability efforts for the BerkeleyGW software package. |
Mauro Del Ben; Steven Louie; Jack Deslippe; |
| 300 | Estimating The Accuracy of Pseudopotential Based GW Method at Different Levels of Self Consistency Using Gaussian Orbitals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we present the finite temperature GW method, which is one of the simplest approximations to the self-energy, at different levels of self consistency. |
Vibin Abraham; Ming Wen; Gaurav Harsha; Gaurav Harsha; Dominika Zgid; |
| 301 | Charge Transfer Screening and Energy Level Alignment at Complex Organic–Inorganic Interfaces: A Tractable Ab Initio GW Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Many-body perturbation theory in the GW approximation enables the quantitative prediction of ELA in many systems but can be computationally challenging for large interfaces. |
Nicholas Lin Quan Cheng; Catalin Spataru; Fengyuan Xuan; Su Ying Quek; |
| 302 | Second-harmonic Generation in 2D Semiconductors Via The Time-dependent Adiabatic GW Method: The Role of Electron-hole Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use a first-principles, interacting Green’s functions approach within the time domain to study the non-linear optical response of 2D semiconductors. |
Marcos Menezes; Felipe da Jornada; Zhenglu Li; |
| 303 | Speeding-up GW Calculations for 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We can speed up the GW-level defect calculations by using the polarizability of pristine 2D materials as an approximation, obtained from a unit-cell calculation and folded into a supercell Brillouin zone. |
Bimal Neupane; Yuanxi Wang; |
| 304 | Hilbert-Space Separation Schemes in Energy-Space and Real-Space for Excited-State Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We discuss two new Hilbert-space separation schemes for GW and GW plus Bethe Salpeter equation (GW-BSE) calculations. |
Diana Qiu; Victor Chang Lee; Marina Filip; Felipe Jornada; Jack McArthur; |
| 305 | Periodic Coupled-Cluster Green’s Function for Photoemission Spectra of Realistic Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an efficient implementation of the coupled-cluster Green’s function (CCGF) method for simulating photoemission spectra of periodic systems. |
Tianyu Zhu; Katelyn Laughon; Jason Yu; |
| 306 | Quasiparticle Self-consistent Band Structure and Excitons of V2O5 and LiV2O5 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present calculations of the band structure and optical properties of V 2O 5 and LiV 2O 5 in the α and γ-structures. |
Claudio Garcia; Santosh Radha; Walter Lambrecht; |
| 307 | A Spin-dependent First-principles Investigation of The Optoelectronic Properties of Rare Earth Zirconates Via GWA and The Bethe-Salpeter Equation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have applied many-body perturbation theory to investigate the optoelectronic properties of Ln2Zr2O7 (Ln = La, Ce, Gd, Sm) pyrochlore zirconates starting from spin-dependent density functional theory at the generalized gradient approximation level. |
Ryan Grimes; Shunshun Liu; Prasanna Balachandran; |
| 308 | Ab-initio Simulation of Many-body Effects in High-harmonic Generation in Monolayer WS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our work, we applied a real-time nonequilibrium Green’s function method within the adiabatic GW approximation to the study of nonlinear optical susceptibilities under a continuous wave illumination in monolayer WS 2. |
Victor Chang Lee; Diana Qiu; Yang-hao Chan; |
| 309 | Accurate Defect Levels in Semiconductors and Insulators from Koopmans Spectral Functionals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Point defects in insulating crystalline materials lead to the formation of impurity levels within the forbidden gap that play an essential role in determining the properties of electronic devices. Despite its computational feasibility, density-functional theory lacks a proper description of spectral properties and does not provide an accurate prediction of the defect binding energy, and more accurate formulations are often hindered by the size of the supercells required to damp the spurious interactions of the defect state with its periodic replicas. |
Riccardo De Gennaro; Nicola Colonna; Nicola Marzari; |
| 310 | Invited Talk: Jernej MravljeSpectroscopies of Hund’s Metals Within (DFT+)DMFT: Electronic Raman Response in Sr2RuO4 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We recently found another feature, stemming from strong charge fluctuations in Hund’s metals, which leads to a side-peak at energy given exclusively by the value of Hund’s rule coupling, that I will discuss based on dynamical mean-field theory results for a three orbital model Hund’s metal. |
Jernej Mravlje; |
| 311 | Magnetic Properties and Pseudogap Formation in Infinite-Layer Nickelates: Insights From The Single-Band Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the magnetic and spectral properties of a single-band Hubbard model for the infinite-layer nickelate compound LaNiO 2. |
Thomas Schäfer; Marcel Klett; Philipp Hansmann; |
| 312 | Moire Materials As Laboratories for Quantum Embedding Theories Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Quantum embedding theories such as dynamical mean field theory approximate the full quantum dynamics and thermodynamics of an interacting electron system in terms of the … |
Andrew Millis; |
| 313 | Green’s Function Formulation of Quantum Defect Embedding Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a Green’s function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the G0W0 approximation [1]. |
Marco Govoni; Nan Sheng; Christian Vorwerk; Benchen Huang; Victor Yu; Giulia Galli; |
| 314 | Comparing Ab-initio Diffusion Monte Carlo and Quantum Embedding Excited State Calculations for An Fe3+ Point Defect in AlN Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We establish DMC’s accuracy and QE’s errors on the low-lying excited states of Fe3+-in- AlN by comparing their spectra against each other and experiment. |
Kevin Kleiner; Cyrus Dreyer; Lucas Wagner; |
| 315 | State-specific Variational Quantum Monte Carlo for Point Defect Excited States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Quantum Monte Carlo techniques, particularly state-specific Variational Monte Carlo, have recently seen significant progress in the quality of the wave function ansatzes and optimization algorithms that can be employed for the description of excited states and have provided reliable excitation energies in molecular settings [3]. In this work, we extend the use of state-specific Variational Monte Carlo to the investigation of excited states of point defects in solids with the QMCPACK code and present preliminary results characterizing its accuracy, with the vacancy defect in diamond as an initial test case. |
Leon Otis; Laura Gagliardi; Giulia Galli; |
| 316 | Low-energy Effective Models for 2D Hydrogen Square Lattices Derived from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have applied DMD to a computationally simple strongly correlated material, a 2D finite square lattice of hydrogen. |
Sonali Joshi; Lucas Wagner; |
| 317 | Functional Theory of The Spectral Density Via Local Embedding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We address the problem of interacting electrons in an external potential by introducing the local spectral density as fundamental variable. |
Andrea Ferretti; Tommaso Chiarotti; Nicola Marzari; |
| 318 | AutoBZ.jl: An Open-Source Library for Automatic and Adaptive Brillouin Zone Integration Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Brillouin zone integration is a standard operation in electronic structure calculations used to compute a wide range of physical observables. For systems at finite temperature … |
Lorenzo Van Munoz; |
| 319 | Quantum Embedding Methods to Investigate Oxygen Vacancies in Bulk MgO Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we employ QDET (and the WEST code) and pDMET (and the PySCF code) to investigate the F 0 center (neutral oxygen vacancy) in bulk MgO, which gives rise to a singly occupied localized defect state within the solid band gap. |
Shreya Verma; Christian Vorwerk; Abhishek Mitra; Soumi Haldar; Giulia Galli; Laura Gagliardi; |
| 320 | Non-metric Interaction Rules in Soft and Living Matter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Do these novel forms of interaction support new material properties and dynamical behavior, and if so, how? In this talk, I will describe two vignettes from my group’s recent work that highlight how these types of interactions give rise to new phenomena in amorphous matter. |
Daniel Sussman; |
| 321 | Mechanical Loss in Doped Amorphous Oxides with Machine Learning Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we focus on thermal noise manifested by mechanical loss. |
Jun Jiang; Rui Zhang; James Fry; Riccardo Bassiri; Martin Fejer; Hai-Ping Cheng; |
| 322 | Does Fluid Structure Encode Predictions of Glassy Dynamics? Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The Softness method also was shown to predict the onset temperature of dynamical heterogeneity by estimating the temperature above which local structures are no longer predictive of dynamical activity. In this talk we implement a transfer learning approach and first show that simple classifiers can be trained to predict dynamical activity even well above the onset temperature. |
Tomilola Obadiya; Daniel Sussman; |
| 323 | Raman Spectra and Structure Analysis of LIGO Coating Amorphous Oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Structure analysis applied to those samples enables us to relate each Raman peak with particular atomic movements. |
Rui Zhang; Jun Jiang; Alec Mishkin; James Fry; Riccardo Bassiri; Martin Fejer; Hai-Ping Cheng; |
| 324 | Accurate Identification of Basins of Attraction in Jammed and Glassy Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that directly solving for the trajectory using an implicit variable-order variable-step ODE solver (CVODE), provides a nearly exact mapping for systems with more than 1000 particles. |
Praharsh Suryadevara; Mathias Casiulis; Stefano Martiniani; |
| 325 | Amorphous Carbon and The Importance of Hybridization on Thermal Properties Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we study of amorphous carbon with molecular dynamics using a Stillinger-Weber interatomic potential modified to favor the sp3 hybridization. |
Paul Desmarchelier; Jean-Yves Raty; Valentina Giordano; Konstantinos Termentzidis; |
| 326 | Low Energy Excitations in Mean Field Spin Glasses at Zero Temperature Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results related to two Mean Field models: a long-range spin glass defined on a fully connected graph and a spin glass defined on a random regular graph. |
Flavio Nicoletti; Federico Ricci-Tersenghi; Silvio Franz; Giorgio Parisi; Cosimo Lupo; |
| 327 | Size and Quality of Quantum Mechanical Data-set for Training Neural Network Force Fields for Liquid Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we investigate NNFF designed at the level of DFT to describe liquid water, focusing on the size and quality of the training data-set considered. |
Márcio Gomes-Filho; Alberto Torres; Alexandre Rocha; Luana Pedroza; |
| 328 | Atomic Insights Into Fibril Elongation: Beyond Dock-and-lock Mechanisms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The latter phenomena, known as secondary nucleation, gives rise to fibrils that tend to grow perpendicularly to the pre-formed fibril. A detailed description of the pathways and forces driving these phenomena will be discussed in this presentation. |
Sharareh Jalali; Cristiano Dias; |
| 329 | Simulating The Insertion Dynamics of An Anionic Model Protein Into A Cationic Triblock Copolymer Membrane Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we use this theory to examine the dynamical process whereby an anionic model protein, which we model as a triblock copolymer with charged solvophillic end-blocks, inserts into a self-assembled triblock copolymer membrane with cationic solvophillic end-blocks. |
Sylvia Luyben; |
| 330 | PyQMC: An All-Python Real-space Quantum Monte Carlo Module in PySCF Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: PyQMC is a Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space. PyQMC implements variational Monte Carlo (VMC) … |
William Wheeler; |
| 331 | Active Learning of Diffusion Pathways for Machine-Learned Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These issues are further compounded in chemically heterogeneous environments where there may be many chemical permutations of similar reaction pathways. To remedy this, we explore active learning with less common sampling strategies specifically targeting reaction pathways, saddle points, and/or diffusion barriers. |
Michael Waters; James Rondinelli; |
| 332 | Invited Talk: Baigeng Wang Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a systematic mapping scheme, which transforms the quantum spin models into low-energy effective theories describing interacting spinless CS fermions. |
Baigeng Wang; |
| 333 | An Automatic, High-order, Adaptive Algorithm for Brillouin Zone Integration Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present a high-order, adaptive algorithm for Brillouin zone integration, applicable in the limit of small but non-zero broadening, and when the integrand can be evaluated on-the-fly using Wannier interpolation. |
Jason Kaye; |
| 334 | A New Machine Learned Interatomic Potential for Simulating The Effect of Alloying Content on The Alpha-Beta Transition Range of Ti-Al-V Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Within the last decade, significant advances have been made in the application of machine learning principles to the generation and improvement of new classes of interatomic … |
Sean O’Connor; Volker Eyert; Jörg-Rüdiger Hill; David Reith; Erich Wimmer; Patrick Thomas; Paul Rulis; |
| 335 | Theory of Electric Enthalpy of Formation in Electrified Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we establish a theory of the electric enthalpy in nanoscale junctions based on the multi-space constrained-search DFT (MS-DFT) formalism, in which the microcanonical ensemble is employed and the quantum transport process is mapped to the multi-electrode optical excitation counterpart. |
Ryong Gyu Lee; Juho Lee; Hyeonwoo Yeo; Yong-Hoon Kim; |
| 336 | Combined Nudged-Elastic-Band and Constrained DFT Calculations of Ion Transport at An Electrified Interface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using constrained density functional theory (CDFT) we can maintain electronic structure in metastable states while exploring atomic and molecular configurations during charge transport. |
Fabrice Roncoroni; David Prendergast; |
| 337 | Dimers and Solvent Layering Determine Electrochemically Relevant Species at Electrolyte Interfaces in Ca/BH4/THF Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we use metadynamics to explore the three-dimensional free energy landscape of a Ca/BH4/THF electrolyte at a neutral and negatively charged inert interface. |
Ana Sanz Matias; |
| 338 | First-principles Study of Water Molecules at The Electrified Graphene Surface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently, for the improved understanding of electrified electrochemical interfaces, first-principles characterizations based on the approach combining density functional theory (DFT) and non-equilibrium Green’s function (NEGF) have been utilized with much successes. |
Hyeonwoo Yeo; Juho Lee; Ryong Gyu Lee; Seunghyun Yu; Yong-Hoon Kim; |
| 339 | Planck Gravity and Its Relation to Relativity Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: 2.5549..x10 59 in m 3/JS 4 and m/KgS 2 is a value derived from 2πc 3/h = c 3/h-bar = G/l p 2 and it is a gravitational constant which should be known as Planck Gravity. This … |
Matt Dray; |
| 340 | Building A Database of Thermoelastic Properties Using Ab Initio Workflows Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Materials computations of thermoelastic properties, especially of the ab initio kind, are intrinsically complex. These difficulties have inspired us to develop a workflow framework, express, to automate long and extensive sequences of ab initio calculations. |
Qi Zhang; Renata Wentzcovitch; |
| 341 | Pgm: A Python Package for Free Energy Calculation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a Python package, pgm, for free energy and thermodynamic property calculations. |
Hongjin Wang; Jingyi Zhuang; Zhen Zhang; Renata Wentzcovitch; |
| 342 | Plane-wave-based Stochastic-deterministic Density Functional Theory for Extended Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have implemented the four methods based on the plane-wave basis set within the first-principles package ABACUS. |
Qianrui Liu; Mohan Chen; |
| 343 | Ab Initio Melting Temperatures of Bcc and Hcp Iron Under The Earth’s Inner Core Condition Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Due to the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their melting temperatures, which remains considerable uncertainty. In the present study, we utilized a semi-empirical potential fitted to high-temperature ab initio data to perform a thermodynamic integration from classical systems described by this potential to ab initio systems. |
Yang Sun; Mikhail Mendelev; Feng Zhang; Cai-Zhuang Wang; Renata Wentzcovitch; Kai-Ming Ho; |
| 344 | The Epsilon Phase of Solid Oxygen: The Importance of The Magnetic Order Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that the problems are remained due to the possible mismatch between the C2/m space group and the magnetic orders. |
Le The Anh; Hiroshi Fukui; Toshiaki Iitaka; Osamu Sugino; |
| 345 | Deep Machine-learning Potential for Atomistic Simulation of Δ-AlOOH at High Pressures and Temperatures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our earlier ab initio study [1] offered a practical multi-configuration model for understanding the pressure-dependent behavior of the H-bond, including H-bond disorder, tunneling, and symmetrization. |
Chenxing Luo; Yang Sun; Renata Wentzcovitch; |
| 346 | Static Electronic Density Response of Warm Dense Hydrogen: Ab Initio Path Integral Monte Carlo Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present highly accurate path integral Monte Carlo (PIMC) results for the static electronic density response of hydrogen. |
Maximilian Boehme; Zhandos Moldabekov; Jan Vorberger; Tobias Dornheim; |
| 347 | Route Leading to Exotic Silicon Allotropes and Compounds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Due to the direct bandgap of 1.15 eV, we propose that Si 32 could be a potential solar energy absorber. |
Shuo Tao; Li Zhu; |
| 348 | New Ternary Lanthanum Superhydrides Under Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report experimental results for La-Y-H, La-Al-H, La-Nd-H, and La-C-H ternary hydrides at megabar pressures. |
Abdul Haseeb Manayil Marathamkottil; Nilesh Salke; Muhtar Ahart; Yue Meng; Maddury Somayazulu; Russell Hemley; |
| 349 | Electronic Structure and Stability Field of Iron-bearing Pppv Mg2SiO4 at Ultra-high Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present an ab initio study on the properties of Fe-bearing pppv from 400GPa to 1TPa in a range of iron concentrations, x Fe, varying from ~3% to 12%. |
Tianqi Wan; Yang Sun; Renata Wentzcovitch; |
| 350 | Topological Electride Phase of Sodium at High Pressures and Temperatures Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Ab initio evolutionary searches coupled with quasiharmonic calculations have solved the structure of a new phase of sodium whose X-ray diffraction pattern was measured during … |
busheng wang; Katerina Hilleke; Xiaoyu Wang; Danae Polsin; Eva Zurek; |
| 351 | High-Pressure Study of A Novel Cathode Material to 60 GPa Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Lithium-rich cobalt oxyfluoride, synthesized as a disordered rock salt, is a novel cathode material for Li-ion batteries that shows high-capacity retention even after long-term … |
Husam Farraj; Neelam Sunariwal; Jordi Cabana-Jimenez; Russell Hemley; Matthew Diamond; Zhenxian Liu; |
| 352 | High-Accuracy Semiempirical Models for Organic Materials Under Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In previous work, we have developed high accuracy semiempirical models for organic molecules by leveraging a machine-learned force field based on Chebyshev polynomials [1]. |
Huy Pham; Nir Goldman; Laurence Fried; |
| 353 | Raman Spectra of Boron Carbide B4.3C Under High Pressure from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work, the unexplained Raman bands will be discussed in light of calculations under high pressure within the density functional perturbation theory for the lattice vibrational frequencies and with Raman intensityies computed with the 2 nd order response [7]. |
Nathalie Vast; Antoine Jay; Olivier Hardouin Duparc; Jelena Sjakste; |
| 354 | Excellent Thermal Stability of Silicon Carbon Under High Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In contrast, high temperature induces a yielding at 1100 °C with a constant loading pressure of ∼7.4 GPa. By comparison, we found that this material is the most stable, compared with the other three strong ones (diamond, moissanite, and alfa silicon nitride), in terms of the yielding under high pressure and temperature conditions. |
Yuejian Wang; |
| 355 | Accurate Temperature Diagnostics for Matter Under Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present a simple, approximation-free method to extract the temperature of arbitrarily complex materials from scattering experiments, without the need for any simulations or an explicit deconvolution. |
Tobias Dornheim; |
| 356 | Search for Metastable A-site Ordered Perovskite-type Ferrites By High-pressure Synthesis Assisted By First-principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we explored new A-site ordered perovskite-type iron oxides with Fe 4+ by high-pressure synthesis, aiming to modulate the versatile helimagnetic phases of SrFeO 3 by introducing weak anisotropy through A-site ordering. |
Masaho Onose; Hidefumi Takahashi; Hajime Sagayama; Yuichi Yamasaki; Shintaro Ishiwata; |
| 357 | High-Pressure Behavior Of Isotope Free Boron Arsenide (BAs): A Raman Spectroscopic And Photoluminescence Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose that the flat straight Raman line at and after 16.63 GPa is due to an indirect band gap transition to a direct band gap. |
Mahendra Subedi; |
| 358 | Explaining Certain Elementary Particles (Mu-, Ka-, Sigma-, and Eta-) As Mixed Concepts: 2-Particle Sets Locked at (1d+2d) of Underlying Charge-Only By Mass-Values Cube-Root Versus Mass-Units Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For example, muon mass-value as a) for one particle at 1d and 2 nd particle at 2d at 1/d 2) the net of Omega versus neutron. This (r e/a 0) V/W universal scaling factor approach provides a geometric method to simplify the elementary particle map to the core four above as definable geometry of multiple core particles. |
Arno Vigen; |
| 359 | A First Principles QEDFT Perspective on Light-driven Non-equilibrium Phenomena in Quantum Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will briefly introduce our newly developed quantum electrodynamics density-functional formalism (QEDFT) as a first principles framework to predict, characterize and control the spontaneous appearance of ordered phases of strongly interacting light-matter hybrids. |
Angel Rubio; |
| 360 | Many-body Excitonic Picture of Ultrafast Photoexcited Dynamics in Van Der Waals Heterostructures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, based on our first-principles time-dependent adiabatic GW approach [1], we propose a new many-body excitonic mechanism for the dynamics of converting photoexcited intralayer to interlayer excitations and the associated ultrafast optical responses in TMD heterobilayers. |
CHEN HU; Mit Naik; Yang-Hao Chan; Steven Louie; |
| 361 | Full Minimal Coupling in The Self-consistent Maxwell-TDDFT First Principles Framework Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we propose an efficient fully ab initio approach to couple electrons, nuclei and photons based on a density-functional reformulation of the non-relativistic Pauli-Fierz Hamiltonian of quantum electrodynamics, taking the mean field approximation for the nuclei and photons, and accounting for the full spatial and time dependence of the electromagnetic fields in the so-called full minimal coupling Hamiltonian. |
Franco Bonafe; Heiko Appel; Angel Rubio; |
| 362 | Modelling Hot-carrier Generation in Metallic Nanoparticles Containing More Than One Million Atoms Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the modelling of experimentally relevant nanoparticles is challenging because of their large sizes often containing millions of atoms rendering standard electronic structure techniques, such as those based on first-principles density-functional theory, unfeasible. To overcome this challenge, I will introduce a new material-specific quantum-mechanical modelling approach that combines ab-initio derived tight-binding models with solutions of Maxwell’s equations for the nanoparticle. |
Johannes Lischner; |
| 363 | Plasmon Excitation and Decay in Metallic Nano-particle at Semiconductor Surface: RT-TDDFT Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we focus specifically on the plasmonic Ag 20 nanocluster interfaced with a hydrogenated silicon surface. |
John Bost; Christopher Shepard; Yosuke Kanai; |
| 364 | Accelerating Hybrid XC in RT-TDDFT Using Maximally-localized Wannier Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The use of accurate exchange-correlation (XC) functionals with the exact exchange greatly enhances our ability to model the electron dynamics in complicated systems using real-time time-dependent density functional theory (RT-TDDFT). |
Thomas Carney; Christopher Shepard; Yosuke Kanai; |
| 365 | Real-time Observation of Berry Curvature and Nonlinear Hall Effect in Insulators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we propose a real-time propagation framework of Bloch wavefunctions to observe linear and nonlinear Hall currents. |
MAHMUT OKYAY; MIN CHOI; Bryan Wong; |
| 366 | Anisotropic Carrier Dynamics in A Laser-excited Fe/(MgO)(001) Heterostructure from Real-time Time-dependent DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, we systematically investigate the layer-resolved dynamics of the electronic excitations in a Fe 1/(MgO) 3(001) heterostructure as a function of laser frequency, peak power density and polarization direction [1,2]. |
Rossitza Pentcheva; Elaheh Shomali; Markus Gruner; |
| 367 | Using Real-time TDDFT in The Plane-wave Pseudopotential Formulation to Study High Energy Ion Irradiation in Solvated DNA Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we use the Qb@ll/Qbox code and real-time time-dependent density functional theory (RT-TDDT) in the Plane-wave Pseudopotential Formulation to simulate the non-equilibrium energy transfer excitation in solvated DNA under ion irradiation 1. |
Christopher Shepard; Yosuke Kanai; Dillon Yost; |
| 368 | Massively Parallelized Real-Time Propagation Via Plane-wave Based Time-Dependent Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To this end, we present an efficient massively parallelized rt-TDDFT implementation in the C++-based package QBOX. |
MIN CHOI; Bryan Wong; |
| 369 | Quantum Dynamics in A Double-Well Potential Using Quasiclassical Methods Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we investigate the dynamics of non-equilibrium quantum states in one-dimensional double wells using nonstandard “quasiclassical” techniques that treat a wave packet’s average position and standard deviation on equal footing in an effective potential landscape while incorporating Heisenberg’s uncertainty principle. |
Nicole Drew; |
| 370 | INQ: Reinventing The Electronic-structure Code Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: At the same time, new ideas have appeared in software engineering that have revolutionized code development. We apply these new principles to the electronic structure problem in a new program called INQ. |
Xavier Andrade; |
| 371 | Functionals, Excited-states and Photonic Environments of Strongly Coupled Light-matter Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I give an overview on recent developments of the ab initio methods for strongly coupled light-matter systems, quantum-electrodynamical density-functional theory (QEDFT), cavity Born-Oppenheimer approximation (CBOA) and polaritonic coupled-cluster theory. |
Johannes Flick; |
| 372 | Engineering A Topological Gauge Theory in An Optically Coupled Bose-Einstein Condensate Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In my talk, I will report on our recent realization of a one-dimensional reduction of the Chern-Simons theory (the chiral BF theory) in a Bose-Einstein condensate. |
Leticia Tarruell; Anika Frölian; Craig Chisholm; Elettra Neri; Cesar Cabrera; Ramon Ramos; Alessio Celi; |
| 373 | Quantum Physics in Highly Connected Worlds Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Theoretical research into many-body quantum systems has mostly focused on either all-to-all models or regular structures which have a small, simple unit cell and where a vanishingly small number of pairs of the constituents directly interact. |
Joseph Tindall; Dieter Jaksch; Amy Searle; Abdulla Alhajri; |
| 374 | Simulating Plasmonic Behaviors in Large Fermionic Arrays Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: With techniques such as the Density Matrix Renormalization Group (DMRG), we explored the possibility of simulating 1-D fermionic systems with dimensions well beyond the limits of Exact Diagonalization (ED), and observing plasmonic behaviors, such as the asymptotically perfect quantization of plasmonic excitations, on scales that were previously numerically infeasible. |
Keyi Liu; Garnett Bryant; Emily Townsend; |
| 375 | Learning Feynman Diagrams with Tensor Trains Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use tensor network techniques to obtain high order perturbative diagrammatic expansions for the quantum many-body problem at very high precision. |
Olivier Parcollet; Yuriel Nunez-Fernandez; Matthieu Jeannin; Philipp Dumitrescu; Thomas Kloss; Jason Kaye; Xavier Waintal; |
| 376 | Hyper-optimized Compressed Contraction of Tensor Networks with Arbitrary Geometry Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We describe how to approximate tensor network contraction through bond compression on arbitrary graphs. |
Johnnie Gray; |
| 377 | Reduced Basis Modeling for Quantum Spin Systems Based on DMRG Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we show how a greedy-strategy to assemble the reduced basis and thus to select the parameter points can be implemented based on density-matrix-renormalization-group (DMRG) calculations. |
Paul Brehmer; Michael Herbst; Matteo Rizzi; Benjamin Stamm; Stefan Wessel; |
| 378 | Extracting Off-Diagonal Order from Diagonal Basis Measurements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we show that a multi-scale complexity measure can pinpoint the transition to and from the bond ordered wave phase of the one-dimensional extended Hubbard model with an off-diagonal order parameter, sandwiched between diagonal charge and spin density wave phases, using only diagonal descriptors. |
Ehsan Khatami; Bo Xiao; Javier Robledo Moreno; Matthew Fishman; Dries Sels; Richard Scalettar; |
| 379 | Auxiliary-Field Quantum Monte Carlo for Calculating The Renyi and Accessible Entanglement Entropies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we introduce an Auxiliary-Field Quantum Monte Carlo algorithm to measure the Renyi and accessible entanglement entropy (EE) for systems of interacting fermions in both the canonical and grand canonical ensembles. |
Tong Shen; Hatem Barghathi; Adrian Del Maestro; Brenda Rubenstein; |
| 380 | The Singular Euler-Maclaurin Expansion on Finite Crystals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a new, exponentially convergent algorithm for the computation of the arising truncated Epstein zeta functions, and apply our approach to several physically relevant examples. |
Kirill Serkh; Andreas Buchheit; Torsten Keßler; |
| 381 | Robust Analytic Continuation Methods for Green’s Functions Via Projection, Pole Estimation, and Semidefinite Relaxation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The PES method is generalized to bosonic response functions, for which the Nevanlinna and Carath´eodory continuation methods have not yet been developed. It is particularly useful for studying spectra with sharp features, as they occur in the study of molecules and band structures in solids. |
Zhen Huang; Lin Lin; Emanuel Gull; |
| 382 | Non-linear Response of Interacting Bosons in A Quasiperiodic Potential Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We theoretically study the electric pulse-driven non-linear response of interacting bosons loaded in an optical lattice in the presence of an incommensurate superlattice potential. |
Kush Saha; Debamalya Dutta; Arko Roy; |
| 383 | Abstract Submitted for The DAMOP23 Meeting of The American Physical Society Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we propose an $O(1)$ benchmarking of a dynamically corrected rotation by taking the quantum advantage of a squeezed spin state in a spin-1 Bose-Einstein condensate. |
Peng Du; |
| 384 | Simulating Non-equilibrium Quantum Matter with Neural Quantum States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will discuss how combining the time-dependent variational principle with artificial neural networks as ansatz for the variational wave function allows us to overcome some of the current limitations. |
Markus Schmitt; |
| 385 | Recurrent Neural Network Approximations of Thermal States Through Rényi Ensembles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use recurrent neural networks (RNNs) to approximate density matrices at thermal equilibrium, focusing our initial efforts on various strongly correlated spin Hamiltonians. |
Andrew Jreissaty; Juan Carrasquilla; |
| 386 | Quantum-Inspired Tempering for Ground State Approximation Using Artificial Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the standard variational algorithms used to update the ANN parameters can get trapped in local minima even if the ANN is sufficiently expressive. To escape these local minima, we propose a method inspired by quantum parallel tempering, where we train multiple ANNs governed by Hamiltonians with different "driver" strengths and allow for the exchange of neighboring ANN parameterizations after a fixed number of training steps. |
Conor Smith; Tameem Albash; Quinn Campbell; Andrew Baczewski; |
| 387 | Bounding Errors in Neural Quantum Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A major issue plaguing the variational dynamics is the emergence of two different, competing timescales relating to the Many-Body Hamiltonian and to the nonlinear parametrisation of the Hilbert Space. In this contribution I will show how to quantify such time-scales and use such knowledge to better solve the problem of the variational dynamics with Neural Quantum States. |
Filippo Vicentini; Giuseppe Carleo; |
| 388 | Efficient Study of Finite Temperature Dynamics Using Isometrically Compressed Purification MPS Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, inspired by the unitary gauge freedom on the ancilla legs and algorithms introduced in the context of two-dimensional isometric tensor networks, we demonstrate that the ancillas can be dynamically discarded as the purification MPS is cooled from infinite temperature towards the ground state. |
Sajant Anand; Michael Zaletel; Johannes Hauschild; |
| 389 | Gradient-Based Algorithms for Infinite Strip Tensor Network States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we consider the setup of 2D tensor network states (TNS) on finite by infinite lattices, which differs from the typical setup of finite by finite or infinite by infinite geometries. |
Sajant Anand; Sheng-Hsuan Lin; Yantao Wu; Michael Zaletel; Frank Pollmann; Laurens Vanderstraeten; |
| 390 | Transformer Quantum State: A Multi-Purpose Model for Quantum Many-Body Problems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recent advancements in machine learning have led to the introduction of the transformer, a versatile, task-agnostic architecture with minimal requirements for hand-crafting features across different tasks. Here, we show that with appropriate modifications, such an architecture is well suited as a multi-purpose model for the solution of quantum many-body problems. |
Yuan-Hang Zhang; Massimiliano Di Ventra; |
| 391 | Applying The Variational Principle to Quantum Field Theory with Neural-Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this Letter, we introduce a variational ansatz to enable the application of the variational principle to 1D bosonic quantum field theories directly in the continuum. |
John Martyn; Di Luo; Khadijeh Najafi; |
| 392 | Simulating 2+1D Quantum Electrodynamics at Finite Density with Neural Flow Wavefunctions Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: We variationally simulate the 2+1D quantum electrodynamics with finite density dynamical fermions using a newly developed neural flow wavefunction, Gauge-Fermion FlowNet. The … |
Zhuo Chen; Di Luo; Kaiwen Hu; Bryan Clark; |
| 393 | Neutron Matter Variational Monte Carlo Calculations with Artificial Neural Network Wave Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We utilize the hidden-fermion family of neural network quantum states as the wave function ansatz for Variational Monte Carlo (VMC) calculations of periodic neutron matter. |
Bryce Fore; |
| 394 | Efficient and Scalable Modeling of Strongly Correlated Electronic Systems with NQS in Continuous Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will introduce a novel fermionic NQS architecture that — together with an advanced and scalable optimization scheme — dramatically reduces the number of variational parameters needed to achieve state-of-the-art results on prototypical fermionic bulk systems. |
Gabriel Pescia; |
| 395 | From Electronic Structure to Magnetisation Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, a computationally efficient scheme is outlined to evaluate all needed parameters to perform simulations of magnetization dynamics, both on an atomistic level as well as on a micromagnetic level. |
Olle Eriksson; |
| 396 | Non-local Gilbert Damping and Its Influence on Magnetisation Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we give an overview on properties of ij and the impact of it on magnetic observables. |
Danny Thonig; Zhiwei Lu; Ivan Miranda; Simon Streib; Manuel Pereiro; Anders Bergman; Erik Sjoqvist; Olle Eriksson; Anna Delin; |
| 397 | Giant Anisotropy of Gilbert Damping in Epitaxial CoFe Films Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By investigating broadband spin-torque ferromagnetic resonance of Fe50Co50 and Fe50Co50/Pt, we observe as a function of magnetic field orientation a giant anisotropy of the Gilbert damping in epitaxial FeCo thin film with a maximum-minimum damping ratio up to 400%. |
Yi Li; Fanlong Zeng; Shulei Zhang; Hyeondeok Shin; Hilal Saglam; Vedat Karakas; Ozhan Ozatay; John Pearson; Olle Heinonen; Yizheng Wu; Axel Hoffmann; Wei Zhang; |
| 398 | Calculating Spatially Resolved (charge, Spin and Orbital) Currents and What We Can Do with Them Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I illustrate our approach with a study of the temperature dependence of the spin-flip diffusion length and spin Hall angle for the bulk 5 d transition metals [4]. |
Paul Kelly; |
| 399 | Probing Local Magnetization Dynamics and Static Interactions at Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: High resolution spectroscopic measurement of static interfacial interactions and local characterization of magnetization dynamics provide important insight into the mechanisms underlying these phenomena. Here we discuss two high sensitivity magnetic resonance techniques that enable local measurement of these quantities. |
P Chris Hammel; |
| 400 | Probing Asymmetric Dark Matter with Gravitational Waves Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As I will demonstrate, the expected gravitational wave spectrum of the model is within the reach of upcoming gravitational wave detectors, including DECIGO, Big Bang Observer, Cosmic Explorer and Einstein Telescope. This presents an entirely novel way of probing this type of theories, otherwise completely inaccessible in conventional particle physics experiments. |
Bartosz Fornal; Erika Pierre; |
| 401 | Chemical Interactions That Govern The Structures of Metals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Discovered by analyzing the electronic properties of metals in various lattices over a broad range of sizes and geometries, a remarkably simple theory shows that the stability of metal structures is governed by electrons occupying local interstitial orbitals and their strong chemical interactions. |
Yuanhui Sun; Lei Zhao; Chris Pickard; Russell Hemley; Yonghao Zheng; Maosheng Miao; |
| 402 | Chemical Templates That Assemble The Metal Superhydrides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This theory can naturally explain the stability and structure trends of superhydrides and greatly enhance the efficiency of predicting new materials, such as two-metal superhydrides. |
Maosheng Miao; Yuanhui Sun; |
| 403 | Core Contributions to Stopping Powers in Warm Dense Matter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we use real-time time-dependent density functional theory (TDDFT) and a recently developed, cost-reducing scheme for optimizing projectile trajectories to compute temperature-dependent, velocity-dependent, and orbital-resolved contributions to proton stopping powers in warm dense lithium, sodium, and aluminum. |
Alina Kononov; Thomas Hentschel; Stephanie Hansen; Andrew Baczewski; |
| 404 | First-principles Calculations of Stopping Powers in Fusion-relevant Mixtures Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we calculate proton stopping powers in warm dense deuterium, carbon, and a deuterium-carbon mixture using real-time time-dependent density functional theory. |
Alexandra Olmstead; Alina Kononov; Thomas Hentschel; Stephanie Hansen; Andrew Baczewski; |
| 405 | Anharmonic Thermodynamic Properties and Phase Boundary Across The Post-perovskite Transition in MgSiO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To address the effects of lattice anharmonicity across the perovskite to post-perovskite transition in MgSiO 3, we conduct calculations using the phonon quasiparticle (PHQ) approach. |
Zhen Zhang; Renata Wentzcovitch; |
| 406 | Predicting Hot-electron Free Energies from Ground-state Data Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a rigorous framework to calculate the finite-temperature electron free energy based exclusively on ground-state total energy and electronic density of states, while allowing to sample on-the-fly the electronic free energy at any temperature. |
Federico Grasselli; Chiheb Ben Mahmoud; Michele Ceriotti; |
| 407 | Superconductivity of MX2H8 (X= B or C) at Low Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We theoretically studied such systems via high-throughput first-principles calculations. We identified dynamically stable MX 2H 8 compounds (M=alkali, alkaline or rare earth metal, X=B or C), and analyzed their superconducting properties and the factors that are responsible for them. |
Nisha Geng; Pratik Kumar Das; Katerina Hilleke; Eva Zurek; |
| 408 | Pressure Ionization and Electron Localization in Solid Silicon and Cobalt Under Extreme Pressure Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Now we further investigate solids at low temperature but extreme pressure (~100 Mbar). Under these conditions, simple metals such as sodium become electrides (ionic-like insulators), and we found signatures of electride formation in diamond-structure silicon as well. |
Md Mehdi Masud; Bradford Barker; David Strubbe; |
| 409 | Efficient Calculations of Equation-of-state Data in The Warm-dense Matter Regime Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the second part, we develop a neural-network surrogate model as a numerically feasible alternative to calculating EoS data. |
Timothy Callow; Eli Kraisler; Attila Cangi; |
| 410 | Temperature Measurements on Shocked Preheated Cerium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we have developed a preheated experiment configuration that incorporates velocimetry and optical radiance to simultaneously measure the longitudinal stress and temperature for materials shocked to states along an elevated temperature Hugoniot. |
Brian Jensen; Thomas Hartsfield; Robert Smalley; |
| 411 | Extremely High Energy Dissipation Capability of The Ion-irradiated CNT Mats Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our present study provides an approach to improve the extreme rate dynamical performance of MWCNT mats. |
Kailu Xiao; Edwin Thomas; |
| 412 | Structure and Pressure Dependence of The Fermi Surface of Lithium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report first-principles calculations combined with Shubnikov–de Haas (SdH) oscillation measurements at 300 mK in external magnetic fields up to 35 T to map the Fermi surface of lithium. |
Sabri Elatresh; Tushar Bhowmick; Audrey Grockowiak; William Coniglio; Mohammad Hossain; Elisabeth Nicol; Stanley Tozer; Shanti Deemyad; |
| 413 | X-ray Photoemission and Absorption Spectroscopies As Tools for Ultrafast Measurement of The "effective Temperature" of Nonequilibrium Electrons Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Despite the fact that pump-probe spectroscopy is extensively applied to study the relaxation processes of nonequilibrium electrons, there remains a need to develop a robust and relatively simple method for effective thermometry of the nonequilibrium state. |
Oleh Matvyeyev; James Freericks; Nicholas Sirica; Riccardo Comin; Andrij Shvaika; |
| 414 | Refinement of Training Schemes for Machine-Learning Interatomic Potentials and Its Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: It plays a role in suppressing the extra heat flux generated by the arbitrariness. In the talk, I will discuss the recent progress in the development of MLIP training scheme and its applications. |
Kohei Shimamura; |
| 415 | Benchmarking Machine-learned Interatomic Potential Methods for Reactive Molecular Dynamics at Metal Surfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we compare different families of MLIPs, from atomic cluster expansion (ACE), invariant DNN-based SchNet to novel equivariant neural networks such as PaiNN and MACE on the example of reactive molecular hydrogen scattering on copper. |
Wojciech Stark; Julia Westermayr; Cas van der Oord; Gabor Csanyi; Reinhard Maurer; |
| 416 | Fast and Scalable Uncertainty Estimates in Deep Learning Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this project, we propose a method to estimate predictive uncertainty using only a single neural network along with a computationally-inexpensive Gaussian Mixture Model, eliminating the need for an ensemble. |
Albert Zhu; Simon Batzner; Albert Musaelian; Boris Kozinsky; |
| 417 | Predicting Vapor-Liquid Equilibria and Phase Transitions with Machine-Learned Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The present work has trained state-of-the-art ML-IAPs (SNAP, POD, Allegro) for Al over a wide range of phase regimes (0.2-3.0 and 933-10,000 ) that are challenging to model with any other simulation method. We demonstrate the efficiency of these atomic representations by reaching quantum-mechanical accuracy in small dataset and then perform large-scale molecular dynamics simulations to predict the vapor-liquid phase equilibrium and the critical point. |
Mitchell Wood; Normand Modine; Dionysios Sema; Ember Sikorski; Stan Moore; Nicolas Hadjiconstantinou; |
| 418 | Numerical Modeling of Hydrogen Absorption in Metal Hydrides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present preliminary results to evaluate the accuracy and speedup enabled by this approach. |
Olivier Nadeau; Gabriel Antonius; |
| 419 | Interacting Bosons in Periodically Modulated Optical Lattices: Realization of A Moat Band and Pre-thermal Relaxation in Effective Hamiltonians Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We measure the condensate lifetime and argue that the observed dynamical instability is characteristic of condensates in any moatlike dispersion, including spin-orbit coupled systems. |
Trey Porto; |
| 420 | Excitonic Topological Order in Correlated Electron-hole Bilayers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have observed an unconventional excitonic ground state with unequal electron and hole densities in inverted InAs/GaSb bilayers. |
Rui-Rui Du; |
| 421 | Ballistic Transport and Persistent Circulation in A Polariton Ring Condensate Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Experimentally, this condensate is generated by pumping light into a microcavity structure with quantum wells at the antinodes of the light field. The features of the polaritons are carried by the light they emit, so we can detect those by using conventional optical methods. |
Qi Yao; Evgeny Sedov; Shouvik Mukherjee; Jonathan Beaumariage; Burcu OZDEN; Hassan Alnatah; Kenneth West; Loren Pfeiffer; Alexey Kavokin; David Snoke; |
| 422 | Coherent Fraction of A Uniform Two-dimensional Bose Gas in Thermal Equilibrium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have measured the distribution function of a homogenous polariton gas and show that it is well described by a Bose-Einstein distribution, indicating that the polariton gas is in thermal equilibrium. |
Hassan Alnatah; David Snoke; Loren Pfeiffer; Kirk Baldwin; |
| 423 | Non-reciprocity As A Probe of Exotic Quantum Many-body States in Iron-based Superconductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here by using novel MBE synthesis techniques, we develop epitaxial interface of ferromagnet and iron-based superconductors such as Fe(Se,Te). |
Yuki Sato; Ilya Belopolski; Ryota Watanabe; Ryutaro Yoshimi; Minoru Kawamura; Atsushi Tsukazaki; Naoya Kanazawa; Kei Takahashi; Masashi Kawasaki; Yoshinori Tokura; |
| 424 | Multiloop Quantum Field Theory of The Electron Liquid Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The electron liquid in simple metals is a charged Fermi liquid with relatively strong interactions. We show numerical evidence that the Landau quasiparticle picture in such Fermi liquid can be extended to the entire Fermi volume. |
Kun Chen; |
| 425 | Controlling The Numerical Sign Problem Via Complex Path Integration in A Simple Bosonic Model of Quantum Frustration Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Extensions of our work and refinements of the CPI method will be discussed. |
Snir Gazit; Elyasaf Cohen; Andrei Alexandru; |
| 426 | Electronic Excited States from Quantum Embedding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we present a new method for computing excited states in the framework of DMET using linear response theory. |
Chenghan Li; Garnet Chan; |
| 427 | Approximate Hamiltonian Reconstruction from Undercomplete Operator Bases Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We examine the effects of incomplete operator bases on the so-called correlation matrix Hamiltonian reconstruction technique [Qi and Ranard; Quantum 3, 159 (2019)]. |
Alexander Jacoby; |
| 428 | L-shape NLCE Expansion for Square-lattice Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a Numerical Linked Cluster Expansion (NLCE) based on L-shaped clusters in the square lattice. |
Mahmoud Abdelshafy; Marcos Rigol; |
| 429 | Deconstructing Entanglement in The 1D Bose-Hubbard Model: Bipartite Fluctuations and Symmetry-resolved Entanglement Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In quantum many-body systems of itinerant particles, the entanglement between spatial subregions comprises entanglement due to particle fluctuations between subregions, and the symmetry-resolved entanglement–the entanglement within each subsystem particle number sector. Here we present a numerical study of this entanglement structure in the Bose-Hubbard model in one spatial dimension, a paradigmatic and experimentally relevant itinerant boson system. |
Emanuel Casiano-Diaz; Chris Herdman; Adrian Del Maestro; |
| 430 | Invited Talk: Philipp WernerAb-initio GW+DMFT Simulation of Correlated Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will give an overview of the methodological developments and the applications of the GW+DMFT framework. |
Philipp Werner; |
| 431 | A Quantum Embedding Approach to Density-functional Approximations for Many-electron Ensembles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, an extension of the embedding procedure to bi-ensembles of ground and singly-excited states will be presented. |
Filip Cernatic; |
| 432 | Condensed Phase Chemical Physics from Full Cell Quantum Embedding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will describe a full cell quantum embedding framework to compute electronic charged excitations and spectra in correlated solids towards quantitative accuracy. |
Tianyu Zhu; |
| 433 | Learning Emergent Models from Ab Initio Many-body Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we applied real-space variational quantum Monte Carlo to compute the many-body eigenstate wave functions for hydrogen chains. |
Yueqing Chang; Lucas Wagner; |
| 434 | 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. |
Shuhan Ding; Edwin Huang; Yao Wang; Jiarui Liu; |
| 435 | Convergence Behavior of Ghost Rotationally-invariant Slave-boson Theory at Small Bath Size: A Comparative Study with Dynamical Mean-field Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the convergence behavior of the ghost-rotationally-invariant slave-boson (gRISB) theory with increasing bath orbitals and compare it to the dynamical mean-field theory (DMFT) on the single-band Hubbard model. |
Tsung-Han Lee; Nicola Lanata; Gabriel Kotliar; |
| 436 | Connections Between Tensor Network Influence Functional and Real-time Density Matrix Embedding Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop connections between tensor network-based influence functional method and real-time density matrix embedding theory (DMET) for computing non-equilibrium electron dynamics in strongly correlated systems, specifically in non-equilibrium quantum impurity problems. |
Gunhee Park; Nathan Ng; David Reichman; Garnet Chan; |
| 437 | An Efficient Method for Quantum Impurity Models in and Out of Equilibrium Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose an approach to analyze impurity dynamics based on the matrix-product state (MPS) representation of the Feynman-Vernon influence functional (IF) which fully encodes the dynamical influence of the environment. |
Julian Thoenniss; Alessio Lerose; Michael Sonner; Dmitry Abanin; |
| 438 | Quantum Kernel Machine Learning of Density Functionals Using A Levy-Lieb Pure-state Embedding Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We illustrate a framework for exact density functional theory using variational quantum circuits based on the constraint-search formulation of Levy and Lieb. |
Sri Chaitanya Das Pemmaraju; Amol Deshmukh; |
| 439 | A Precise Single Particle Density Matrix Functional for Multi-orbital Mott Physics Via VDAT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results and performance analysis for the five orbital Hubbard model in d=∞. |
Zhengqian Cheng; Zhengqian Cheng; Chris Marianetti; |
| 440 | Analytic Continuation of Multipoint Correlation Functions: From Imaginary to Real Frequencies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Recently a representation of MF and KF correlation functions in terms of formalism-independent partial spectral functions and formalism-specific kernels was introduced [1]. We use this representation to formally elucidate the connection between both formalisms and show how arbitrary multipoint MF correlation functions can be analytically continued to yield all Keldysh components of the corresponding KF correlation function, and illustrate this procedure explicitly for the Hubbard atom. |
Johannes Halbinger; Anxiang Ge; Seung-Sup B. Lee; Jan von Delft; Fabian Kugler; |
| 441 | Effects of Strong Electron-electron Correlations and Memory in Materials and Time-dependent Density-functional Theory: Recent Progress and Challenges Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results of application of the approach to types of materials: Mott insulators and a transition metal. |
Volodymyr Turkowski; |
| 442 | Photoexcitations and Optical Response of Carrier-doped Monolayer Transition Metal Dichalcogenides and Heterostructures from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop a plasmon-pole model that captures dynamical screening associated with free carriers and local-field effects. |
Aurelie Champagne; Jonah Haber; Supavit Pokawanvit; Olugbenga Adeniran; Zhenfei Liu; Diana Qiu; Felipe da Jornada; Jeffrey Neaton; |
| 443 | Giant Bulk Photovoltaic Effect Driven By The Wall-to-wall Charge Shift in WS2 Nanotubes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present that TMD nanotubes provide a giant shift current near the infrared region, which amounts to four times the value previously reported in the higher frequency range [4]. |
Bumseop Kim; Noejung Park; Jeongwoo Kim; |
| 444 | Transferability of Screened Range-Separated Hybrid Functionals for Layered Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Following [3], we explore 2D and bulk phases of various layered materials. |
Maria Camarasa Gomez; Ashwin Ramasubramaniam; Jeffrey Neaton; Leeor Kronik; |
| 445 | Accurate Band Gaps and Optical Spectra of Halides and Oxides from A Non-empirical, Localization Based Optimal Tuning of A Screened Range-separated Hybrid Functional Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present applications of the method to more complex systems, notably halide perovskites and metal oxides. |
Guy Ohad; Stephen Gant; Dahvyd Wing; Jonah Haber; Maria Camarasa Gomez; Ayala Cohen; Francisca Sagredo; Ashwin Ramasubramaniam; Marina Filip; Jeffery Neaton; Leeor Kronik; |
| 446 | Investigation of Inverse Photoemission and Field-assisted Radiative Electron Capture in Semiconductor Nanoparticles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work presents a theoretical and computational investigation of the electron affinities, electron-capture cross-sections, inverse photoemission energies, and inverse photoemission cross-sections for a series of PbS, PbSe, CdS, and CdSe quantum dots. |
Arindam Chakraborty; Nicole Spanadda; Kevin Mesta; |
| 447 | Photoluminescence and DFT Simulation of Conductivity of The P-type Doped and Charge-injected Cis-polyacetylene of Cis-Polyacetylene Semiconductor Material Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A simplified model of c is-PA oligomer is used to explain the mechanism of PL of the CPs. |
KAMRUN NAHAR KEYA; Wenjie Xia; Dmitri Kilin; |
| 448 | Optical Properties of Anisotropic CdSe Nanocrystals from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use density functional theory to investigate the relationship between optical transition energies of CdSe nanocrystals within different confinement regimens and with different aspect ratios. |
Erick Hernandez Alvarez; Xiangrui Deng; Andrew Smith; Andre Schleife; |
| 449 | Understanding The Effect of Ligand Exchange in CdS Quantum Dots from Many-body Perturbation Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we model various interfaces formed between the two ligands and different facets of CdS QD and employ the first-principles GW-BSE method to investigate how the ligand exchange quantitatively modulates the quasiparticle and optical properties of the CdS QD. |
Sandip Aryal; Joseph Frimpong; Zhenfei Liu; |
| 450 | Effect of Polaron Formation on Carrier Transport Properties of Transition Metal Oxides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, we demonstrate the critical role of synthesis temperature and oxygen partial pressure on determining dominant defects, dopant solubility, and polaron concentrations through our calculations. |
Andrew Grieder; Mingpeng Chen; Tyler Smart; Kiley Mayford; Samuel Mcnair; Anica Pinongcos; Sam Eisenberg; Frank Bridges; Yat Li; Yuan Ping; |
| 451 | Towards Accurate Excitation Energies in Supramolecular Systems: Combining T-CDFT and Fragments in The BigDFT Code Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will show how this approach allows the exploration of explicit environment effects on excitation energies in systems such as TADF materials, paving the way for future simulations of excited states in realistic morphologies. |
Martina Stella; Luigi Genovese; William Dawson; Laura Ratcliff; |
| 452 | Predictions of Plasmonic Hot Carrier Energies Using Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will present the extension of this work, showing machine-learned hot carriers’ distributions evolving over time as functions of their energy. |
Adela Habib; Ben Nebgen; Nicholas Lubbers; Sergei Tretiak; |
| 453 | Role of Oxygen Vacancy in Α-Al2O3 Near-surface: A First-principles Based Approach to Study The Hydration of Surface Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Starting with the PBEsol exchange-correlation functional to relax the atomic positions, we observe a decrease in the direct band gap from 5.98 eV (bulk) to 4.90 eV (surface), accompanied by the reconstruction of the surface Al ions. |
Vijaya Begum-Hudde; Barbara Jones; Andre Schleife; |
| 454 | Predicting Phase Preferences of Transition Metal Dichalcogenides Using Machine Learning Techniques Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss our recent work [Phys. |
Pratibha Dev; Pankaj Kumar; Sharmila Shirodkar; Vinit Sharma; |
| 455 | Surface Doping of MoO3-x on Hydrogenated Diamond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We performed reactive molecular dynamics simulations to study the deposition of MoO 3-x on hydrogenated diamond (111) surface and used first-principles calculations based on density functional theory to investigate the change transfer and electronic structures. |
Liqiu Yang; Thomas Linker; Aravind Krishnamoorthy; Ken-ichi Nomura; Rajiv Kalia; Aiichiro Nakano; Priya Vashishta; |
| 456 | Supercharging Semi-empirical Quantum Chemistry with Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present an extended SEQC formalism dynamically parametrized via ML. |
Martin Stoehr; Todd Martinez; |
| 457 | Efficient Calculation of Χ Parameters for Polymer Interactions from Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we present impacts of chain length on estimates of the χ parameter from atomistic simulations. |
Kevin Shen; Glenn Fredrickson; M. Scott Shell; My Nguyen; Charles Li; Dan Sun; Nick Sherck; Paul Irving; Venkatraghavan Ganesan; |
| 458 | First-principles Path-integral Molecular Dynamics Study of Ferroelectricity and Isotope Effects in KDP Crystals with Deep Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the ferroelectric phase transition of KDP and DKDP with all-atom path-integral molecular dynamics (PIMD) based on a neural network potential energy model trained on density functional theory with SCAN approximation. |
Bingjia Yang; Pinchen Xie; Roberto Car; |
| 459 | Sobolev Sampling of Free Energy Landscapes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a family of fast sampling methods for classical and first principle molecular simulations of systems having rugged free energy landscapes. |
Pablo Zubieta; Juan De Pablo; |
| 460 | Modified Metal-assisted Exfoliation for Low Disorder, Large Monolayer Devices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report a facile modified metal-assisted mechanical exfoliation method to produce high quality 2D material monolayer arrays on bare Si chip without exposing to water or solution based etching process. |
Yangchen He; Daniel Rhodes; |
| 461 | Flat Bands and Band Touching in Hyperbolic Lattices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The key properties of those flat bands, such as their degeneracy and possible touchings with other dispersive bands, follow from an intriguing interplay between real-space topology and momentum-space band theory. In this talk, I will discuss how to generalize this paradigm to frustrated hyperbolic lattices, such as those realized in recent circuit quantum electrodynamics experiments, which may open new avenues for many-body physics with synthetic quantum systems. |
Joseph Maciejko; Tomas Bzdusek; |
| 462 | Supercell Construction and Non-Abelian Bloch States in Hyperbolic Lattices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our work, we obtain novel insights into non-Abelian Bloch states by studying hyperbolic supercells. |
Patrick Lenggenhager; Joseph Maciejko; Tomas Bzdusek; |
| 463 | Optical Conductivity of Low Density and Dirac Systems: Exact Perturbative Vs Dynamical Mean Field Results Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: We compute the electron self energy and the optical conductivity of both Hubbard models in the limit of low density and Dirac systems with the chemical potential near the Dirac … |
Anqi Mu; Zhiyuan Sun; Andrew Millis; |
| 464 | Spectral Properties of $CuO$ Chains Across A Hubbard to Charge-transfer Insulator Crossover Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By varying the Hamiltonian parameters, we study the crossover from Hubbard to charge-insulator and characterize the spectral signatures of the two regimes. |
Samuel Milner; Adrian Feiguin; |
| 465 | Superconducting Transition Temperature of The Bose One-component Plasma Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results of first principle numerical simulations of the Bose one-component plasma, i.e., a Bose gas with pairwise Coulomb interactions among particles and a uniform neutralizing background. |
Nikolay Prokof’ev; Boris Svistunov; Barbara Capogrosso-Sansone; Chao Zhang; Massimo Boninsegni; |
| 466 | Exploring The Fermi Polaron Problem with Canonical-ensemble Auxiliary-field Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We explore the thermodynamics of the Fermi polaron problem using canonical-ensemble auxiliary-field quantum Monte Carlo methods by projecting on an N-particle Fermi sea of spin-up particles and on one spin-down particle. |
Shasta Ramachandran; Scott Jensen; Yoram Alhassid; |
| 467 | Decay Rate of The Tkachenko Mode Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We construct a low-energy effective field theory of the Tkachenko mode in a rotating two-dimensional superfluid. |
Yi-Hsien Du; Sergej Moroz; Dung Nguyen; Dam Son; |
| 468 | Coherence in Strongly Coupled Rf SQUID Metamaterials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, laser scanning microscopy [7] with single SQUID resolution is employed to study collective states of the nonlinear metamaterial with strong inductive and capacitive couplings. |
Jingnan Cai; Steven Anlage; |
| 469 | Many-body Approach for XAS and XMCD Applied to Ferrites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Ab initio calculations have a hard time reproducing the 2p to 3d excitation, in particular for strongly correlated materials and significant influences due to the core-hole. In this work, a combination of density functional theory and multiplet ligand field theory is used to bridge this gap. |
Felix Sorgenfrei; Patrik Thunstrom; Olle Eriksson; Mebarek Alouani; |
| 470 | Investigating Zhang-Rice State Across Magnetic Transition in Mott Insulator MnO Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using the combination of ab initio embedded dynamical mean-field theory (eDMFT) and angle-resolved-photoemission-spectroscopy (ARPES), we study the effect of long-range magnetic ordering on the spectral properties of the Mott insulating MnO (001). |
Subhasish Mandal; Asish Kundu; |
| 471 | Electronic Structure and Optical Response of Rare-earth Semiconductors Obtained By Semi-local Exchange and Dynamical Mean-field Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, I present a computational method combining a dynamical mean-field theory approach to strong local correlations with a perturbative application of the semi-local modified Becke-Johnson exchange potential to correct the semiconducting gap. |
Anna Galler; |
| 472 | Construction and Solutions of Quadratic Effective Hamiltonians for Magnetic Impurities Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We demonstrate that the chiral symmytry breaking quadratic effective Hamiltonians for magnetic impurities embbeded in a non-interacting fermionic reservoir can be constructued in a self-consistent manner. |
Xindong Wang; |
| 473 | Applications of The Heisenberg-Euler Weak-Field Expansion Simulator Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: With the advent of high power lasers, the experimental detection of dynamic quantum vacuum effects comes within reach giving reason to the need of advanced numerical simulations. … |
Baris Oelmez; Andreas Lindner; Hartmut Ruhl; |
| 474 | Efficient Propagation of Stochastic Open Quantum Dynamics in Coordinate Space Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We solve the Lindblad quantum master equation by propagating quantum state trajectories in coordinate space, which involves stochastic quantum jumps. |
Johan Triana; Felipe Herrera; |
| 475 | Defect States and Defect-induced Phase Transition in Bent Transition Metal Dichalcogenide (TMD) Nanoribbons and Excitonic States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. In this following work, we investigate the interaction between the edge states and the defect states in WS 2 nanoribbons with line defects under different bending conditions, using the r 2SCAN meta-GGA density functional [2]. |
SANTOSH NEUPANE; Hong Tang; Adrienn Ruzsinszky; |
| 476 | A New Generation of Effective Core Potentials from Correlated and Spin-orbit Calculations: Selected Transition Metals and Lanthanides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce new correlation consistent effective core potentials (ccECPs) for transition metals: Y, Zr, Nb, Rh, Ta, Re, Pt; Alkali metal: Cs; Lanthanides: Sm, Gd and Lu. |
Haihan Zhou; Benjamin Kincaid; Lubos Mitas; Abdulgani Annaberdiyev; Ganesh Panchapakesan; Cody Melton; |
| 477 | Dynamical Tuning of The Chemical Potential in Grand Canonical Monte Carlo Simulations to Achieve Target Particle Number Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present results for a variety of tests, both within the context of classical and quantum Monte Carlo simulations, and in all cases find rapid convergence of the chemical potential—inexactness of the tuning algorithm contributes only a minor part of the total measurement error for realistic simulations. |
Benjamin Cohen-Stead; Cole Miles; Owen Bradley; Steven Johnston; Richard Scalettar; Kipton Barros; |
| 478 | Ground State and Spectral Properties of The Doped One-dimensional Optical Hubbard-Su-Schrieffer-Heeger Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Electron-phonon (e-p) coupling is believed to have an essential role in the study of many strongly correlated systems. |
Debshikha Banerjee; Alberto Nocera; Jinu Thomas; Steven Johnston; |
| 479 | On The Equivalence of The Bond and Optical SSH Models in The Adiabatic Limit Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Specifically, we will present results for a systematic comparison of the models as a function of e-ph coupling, density, and dimensionality. |
Sohan Sanjay Malkaruge Costa; Andy Tanjaroon Ly; Benjamin Cohen-Stead; Steven Johnston; |
| 480 | Automated Algebra Methods for Finite-temperature Quantum Gasses in Arbitrary Dimension with The Quantum Thermodynamics Computational Engine (QTCE) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the QTCE, both fugacity and dimension enter as arbitrary numerical parameters, enabling study of dimensional crossover and computationally cheap calculations at varying temperature or chemical potential. |
Aleksander Czejdo; Joaquín Drut; Kaitlyn Morrell; Nick Carter; |
| 481 | Non-abelian Symmetries in Tensor Networks: The Open Source Tensor Library QSpace Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will introduce the open-source tensor library QSpace that can deal with abelian and non-abelian symmetries in quantum tensor network simulations on a generic footing. |
Andreas Weichselbaum; |
| 482 | Universal Features of Entanglement Entropy in The Honeycomb Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: For this purpose we study the half-filled Hubbard model at T=0, where the universal corner term is detected throughout the semi-metal phase up to the Gross-Neveu-Yukawa critical point, and Goldstone modes are observed in the Mott insulating phase. |
Jonathan D’Emidio; Roman Orus Lacort; Nicolas Laflorencie; Fernando De Juan; |
| 483 | Representability of Critical Phenomena in 2D Isometric Tensor Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the full class of quantum states which can be represented by isoTNS remains poorly understood. We make progress on this question by constructing isoTNS from cellular automata, revealing a surprisingly rich variational power of this ansatz. |
Karthik Siva; Sajant Anand; Zhehao Dai; Michael Zaletel; |
| 484 | SHORYUKEN: An Open-Source Software Package to Incorporate Nonlocal Exchange Effects for Electrons in Nanowires Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an open-source software package, SHORYUKEN (Streamlined High-level Operations in Real-space to Yield, Understand, and Keep Exchange in Nanowires) for incorporating nonlocal exchange effects in nanowires with various geoemetrie, doping densities, and external boundary conditions. |
Yuan Chen; |
| 485 | Algorithm for Branching and Population Control in Correlated Sampling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we study schemes for allowing birth/death in correlated sampling, and propose two algorithms for population control. |
Yiqi Yang; Siyuan Chen; Miguel Morales; Shiwei Zhang; |
| 486 | Ab Initio Calculations of Electrical Magnetochiral Anisotropy with Wannier Interpolation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: With an effective model, we find the velocity on the Fermi surface governs the behavior of the eMChA conductivity. |
Xiaoxiong Liu; Ivo Souza; Stepan Tsirkin; |
| 487 | High Spin Coherency in One-dimensional Van Der Waals Material Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We experimentally synthesize one-dimensional van der Waals materials with helical structures. Using first-principles calculations and effective Hamiltonian, we report the fixed spin orientation perpendicular to the spin current direction in this material with screw symmetry. |
Yinong Zhou; Dmitri Leo Cordova; Maxx Arguilla; Ruqian Wu; |
| 488 | Ferroelectric Spin-Valley Coupling in Van Der Waals Bilayers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our research offers a fresh perspective to understand and manipulate the interaction between electron charge, spin, and valley degrees of freedom. |
Denzel Ayala; Tong Zhou; Cheng Gong; Igor Zutic; |
| 489 | A Universal Interatomic Potential for The Periodic Table Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss the development of graph neural network (GNN) models as surrogate models for property predictions and interatomic potentials. |
Shyue Ping Ong; |
| 490 | Atomistic Simulation of Solid-solid Phase Transition from Machine Learning Force Fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an efficient framework that combines machine learning potential (MLP) and advanced sampling techniques to investigate solid-solid phase transition. |
Qiang Zhu; |
| 491 | Modular and Scalable Solutions for Machine Learned Models for Material Science and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Model development that utilizes machine learning must define feature sets, model forms, and ultimately if said models are efficient to use for the desired accuracy. Specialized … |
Mitchell Wood; |
| 492 | Training Machine Learned Interatomic Potentials to EXAFS Data for Simulations Under Extreme Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we will describe a general-purpose training procedure for refining ML interatomic potentials on experimental data, only requiring a forward model for comparison to experiment. |
Ben Nebgen; David Montgomery; Eric Loomis; Tim Wong; Sakib Matin; Kipton Barros; Richard Messerly; Pawel Kozlowski; Pedro Peralta; |
| 493 | Towards Automated and Robust Atomic Cluster Expansion Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, I will present our latest efforts to automate the selection of training sets, feature selection, and parameter estimation via a combination of uncertainty quantification, a variant on active-learning, robust regression techniques and injecting modelling insight (geometric priors) into the model formulation. |
Christoph Ortner; |
| 494 | Phase-Field Modeling and Peridynamics for Defect Dynamics, and An Augmented Phase-Field Model with Viscous Stresses Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work identifies the shortcomings in the physics of standard phase-field models to be: (1) the absence of higher-order stress to balance unphysical stress singularities, and (2) the ability of the model to access unphysical regions of the energy landscape. Based on these observations, this work proposes an augmented phase-field model to introduce the missing physics. |
Janel Chua; |
| 495 | “Research Output Software for Energetic Materials Based on Observational Modelling/ Machine Learning” (RoseBoom©) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: There is huge scope for the implementation of sustainable methods in the research of new energetic materials. |
Sabrina Wahler; |
| 496 | Uncertainty Propagation in The Equation-of-state Model for Gold Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we will formulate an Errors-in-Variables GP EOS model that explores the processes of propagating input and output uncertainties to model uncertainty in EOS table generation. |
Lin Yang; |
| 497 | First-Principles Modeling of Structural and Mechanical Properties of High-Entropy Borides Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To overcome the challenge, we consider two distinct structural generation techniques, Special Quasi-Random Structures (SQS) and Automated FLOW Partial Occupation (AFLOW-POCC), as well as a quantity known as the Entropy Forming Ability to predict the synthesizability of high-entropy materials. |
Luke Moore; Bria Storr; Shane Catledge; Yogesh Vohra; Cheng-Chien Chen; |
| 498 | Synthesis of Nitrogen Doped Graphene Via Gas Phase Explosive Synthesis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This research used gas phase explosive synthesis of acetylene gas as a basis for graphene production, with the addition of nitrogen containing gasses to add a nitrogen dopant during the synthesis process. |
Everett Baker; William Fahrenholtz; Jeremy Watts; Catherine Johnson; Sean Bailey; |
| 499 | Suppression of Superconducting Transition Temperature in MoB2 Via Niobium Substitution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: It was found that MoB 2, in an MgB 2-like structure, superconducts at temperatures above 30 K near 100 GPa. Following these discoveries, we explored the high-pressure superconducting behavior of Nb-substituted MoB2 (Nb0.25Mo0.75B2). |
Shubham Sinha; Jinhyuk Lim; Ajinkya Hire; Jung Kim; Philip Dee; Ravhi Kumar; Dmitry Popov; Russell Hemley; Richard Hennig; Peter Hirschfeld; Gregory Stewart; James Hamlin; |
| 500 | Tuning High-strain Rate Deformation of Self-assembled Block Copolymers Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The mechanical behavior of materials at high strain rates and at small length scales is often surprising and has attracted significant attention across the materials community. … |
Hongkyu Eoh; Jinho Hyon; Edwin Thomas; |
| 501 | Ab Initio Calculations of The Melting Line of MgSiO3 and Fe Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using density functional theory molecular dynamics, we investigate the melting curve of MgSiO 3 and iron at megabar pressures. |
Felipe Gonzalez; Burkhard Militzer; |
| 502 | Computing Equilibrium Properties By A Dissipative Non-equilibrium Process Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A dissipative algorithm called quench was proposed that allows one to compute an equilibrium density of states (DOS) using a non-equilibrium estimator; this method was previously successfully applied to a mean field spherical Ising model. |
Kangxin Liu; Grant Rotskoff; Eric Vanden-Eijnden; Glen Hocky; |
| 503 | Effects of Thin Film Coating on Ultra-Precision Machining of Single-Crystalline Sapphire Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we introduce a model using the molecular dynamics (MD) method to investigate the effects of different coating films on the machining mechanisms of sapphire. |
Dalei Xi; Yiyang Du; Aditya Nagaraj; Suk Bum Kwon; Dae Nyoung Kim; Sangkee Min; Woo Kyun Kim; |
| 504 | Discovering Quantum Phase Transitions with Fermionic Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss the present limitations of the method and provide perspectives on future research. |
Gino Cassella; Halvard Sutterud; Sam Azadi; Neil Drummond; David Pfau; James Spencer; W Matthew Foulkes; |
| 505 | Cross-sectional Scanning Tunneling Microscopy on Clean M-plane GaN and Ga Vacancy Identification Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We successfully investigated the clean m-plane of the wurtzite GaN and studied the presence of Gallium vacancies by X-STM at liquid nitrogen temperature. |
Edoardo Banfi; Tomas J.F. Verstijnen; Michael Flatte’; Eva Monroy; Paul Koenraad; |
| 506 | Voltage-Dependent Dynamics and Surface-Specific IR Spectra of Water at Gold Electrodes from Deep Neural Network-Assisted Ab Initio Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work provides a framework for investigating species in the EDL and demonstrates the utility of machine learning for interrogating surface-specific vibrational spectroscopies of chemical species. |
Zachary Goldsmith; Marcos Calegari Andrade; Annabella Selloni; |
| 507 | Invited Talk: Pablo OrdejonDFT and QM/MM Simulations of Electrified Interfaces Using Non-Equillibrium Green’s Functions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To tackle that problem, we have used a quantum mechanics/molecular mechanics (QM/MM) approach coupled to the NEGF method as implemented in the SIESTA package to investigate the metal-water interaction, providing a good balance between accuracy and computational cost. |
Pablo Ordejon; Ernane de Freitas Martins; Pol Febrer; Federico Pedron; |
| 508 | Anomalous Perpendicular Dielectric Response of Nanometer-thin Water Films Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The perpendicular dielectric response of a one nm-thin water film was experimentally found to be surprisingly low [Fumagalli et al, Science 360, 1339 (2018)], with a relative … |
Jon Zubeltzu; Emilio Artacho; Marivi Fernandez-Serra; |
| 509 | Lower Dielectric Constant in Nano-confined Water: Interpreting Anisotropy in Confinement Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Examining the surface induced reduction, we conducted molecular dynamics simulation designed to produce different dielectric properties of confining walls. |
Youngji Jeong; Chang Yun Son; |
| 510 | Efficient Calculation of The Mean Inner Potential of Solids Using Density-functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we present a recipe to do so using files produced by a standard projected-augmented wave code (VASP). |
Oswaldo Dieguez; Avi Auslender; Amit Kohn; |
| 511 | Electrified Electrode-electrolyte Interfaces from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Reactions occurring at the electrochemical interfaces under applied potential govern the functioning and performance of devices for energy conversion and storage. To describe this phenomena at the atomic scale, we have developed a method for performing density functional theory (DFT) calculations in a grand canonical ensemble under potential control [J. Chem. |
Arihant Bhandari; Chao Peng; Jacek Dziedzic; Lucian Anton; John Owen; Denis Kramer; Chris-Kriton Skylaris; |
| 512 | Vibrational Properties of Water-metal Interfaces Under A Bias Potential Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we have combined DFT and non-equilibrium Green’s function (NEGF) methods to properly compute the effect of an external bias potential applied to Au(111) and Pd(111) metallic electrodes. |
Luana Pedroza; Graciele Arvelos; |
| 513 | Learning Solvation: The Transition from Machine Learned Potentials of Bulk Solvent to Aqueous Solution Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we will present results studying the transition from learning a force field for bulk water to the learning of a force field for solvated sodium chloride in water using deep neural networks as implemented in DeePMD. |
Alec Wills; Marivi Fernandez-Serra; Luana Pedroza; Marcio Gomes-Filho; |
| 514 | Origin of The Dielectric Decrement of Salt Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we study the dielectric decrement using the advanced deep potential long range (DPLR) method, which enables efficient ab initio-level simulations. |
Chunyi Zhang; Shuwen Yue; Athanassios Panagiotopoulos; Michael Klein; Xifan Wu; |
| 515 | Voltage-driven Molecular Catalysis of Electrochemical Reactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we demonstrate that the electrostatic potential drop across the double layer contributes to the driving force for electron transfer between a dissolved reactant and a molecular catalyst (e.g., ferrocene) immobilized directly on the electrode surface. |
Guoxiang Hu; Koushik Barman; Xiang Wang; Rui Jia; Michael Mirkin; |
| 516 | Multi-gap Topological Physics: Geometrical Notions, Physical Phases and Novel Responses Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk I will review recent work on multi-gap topological states. |
Robert-Jan Slager; |
| 517 | Topological Hydrodynamic Circulator in Graphene’s Viscous Hall Fluid Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This 2D topological viscous Hall insulator is characterized by an optical N invariant, fundamentally different from the Chern and quantum spin Hall insulators. Here, we show that with broken time-reversal symmetry, this viscous Hall fluid is in a topological electromagnetic phase arising from the repulsive nature of Hall viscosity. |
Wenbo Sun; Todd Van Mechelen; Ashwin Boddeti; Sathwik Bharadwaj; Zubin Jacob; |
| 518 | Picoelectrodynamics: Atomistic Nonlocal Electrodynamic Waves in Silicon Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we develop an atomistic nonlocal electrodynamic theory of matter by combining the Maxwell Hamiltonian theory of matter with a quantum theory of atomistic polarization. |
Sathwik Bharadwaj; Todd Van Mechelen; Zubin Jacob; |
| 519 | The TPSC+ Approach: Validity in The Renormalized Classical Regime of The 2D Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use analytical considerations to show that the TPSC+ approach is valid in the renormalized classical regime of the 2D Hubbard model, that it satisfies the Mermin-Wagner theorem and that it shows better self-consistency between one- and two-particle properties than the original TPSC approach. |
Chloé Gauvin-Ndiaye; Camille Lahaie; Yury Vilk; A.-M. Tremblay; |
| 520 | The TPSC+ Approach: Benchmarks and Spin Fluctuations in The Electron-doped Cuprates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Thus, we propose an improvement of the method, called TPSC+ [3]. |
Camille Lahaie; Chloé Gauvin-Ndiaye; Yuri Vilk; A.-M. Tremblay; |
| 521 | Benchmark of The TPSC+DMFT Approach to The Two-dimensional Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In quantum materials, theoretical methods that are accurate for both short-distance observables and long-wavelength collective modes are still being developed for the Hubbard model. |
Nicolas Martin; Chloé Gauvin-Ndiaye; André-Marie Tremblay; |
| 522 | Locality Error Free Effective Core Potentials of 3d Transition Metal Elements for The Diffusion Monte Carlo Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will explain how our PHs differ from the conventional semilocal pseudopotentials and how we can avoid locality errors. |
Tom Ichibha; Yutaka Nikaido; Chandler Bennett; Jaron Krogel; Kenta Hongo; Ryo Maezono; Fernando Reboredo; |
| 523 | Robust Charge-density Wave Correlations in The Electron-doped Single-band Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: There is growing evidence that the hole-doped single-band Hubbard and t-J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. |
Thomas Maier; Steven Johnston; Nathan Nichols; Seher Karakuzu; Feng Bao; Adrian Del Maestro; Peizhi Mai; |
| 524 | Renormalized Perturbation Theory for Fast Evaluation of Feynman Diagrams on The Real Frequency Axis Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a method to accelerate the numerical evaluation of spatial integrals of Feynman diagrams when expressed on the real frequency axis. |
Michael Burke; James LeBlanc; Maxence Grandadam; |
| 525 | High Order Corrections to The GW Approximation for The 2D Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In conventional GW approximation scheme the effective screened interaction is usually restricted at RPA level. We extend this to include arbitrarily high order Feynman diagrams in the 2D Hubbard model. |
Daria Gazizova; James LeBlanc; |
| 526 | The Interface Between Quantum Monte Carlo Techniques and Mean-field Calculations for Strongly Correlated Quantum Many-body Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, we will focus on the Hubbard Hamiltonian as a guiding example and we will compute charge and magnetic correlations, as well as probes of electron localization. |
Harrison Mausolff; |
| 527 | Effect of Vacancy Defects on Geometrically Frustrated Magnets Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop a theory of glass transitions and magnetic susceptibility in 3D geometrically frustrated (GF) magnetic materials. |
Sergey Syzranov; |
| 528 | Ultrafast Characterization of Multi-layer MoS2 on A Microdisk Resonator Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Two-dimensional (2D) materials like transition metal dichalcogenides have recently emerged as practical active materials for on-chip photonics. Since there are no dangling bonds, … |
Gyan Prakash; Ramesh Kudalippalliyalil; Karen Grutter; Thomas Murphy; |
| 529 | Enhancing Variational Monte Carlo with Neural Network Quantum States Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I apply both the data-driven and Hamiltonian-driven training procedures to reconstruct the ground state of a two-dimensional array of Rydberg atoms in the vicinity of a quantum phase transition. |
Stefanie Czischek; |
| 530 | Revealing Phase Diagrams of Quantum Systems with Optimal Predictors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we extend this framework to higher-dimensional phase diagrams that may feature multiple distinct phases of matter. |
Julian Arnold; Frank Schäfer; |
| 531 | Mitigating Semiconductor Device Variability with Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report tuning times as fast as 10 minutes starting from scratch – well over an order of magnitude faster than what would be achievable by a dedicated expert human operator. |
Natalia Ares; |
| 532 | A Convolutional Hamming Distance Metric for Unsupervised Learning of Topological Order Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We introduce a metric based on the Hamming distance and a convolution of local patches of spins, which we call the convolutional hamming distance. |
Gebremedhin Dagnew; Owen Myers; Chris Herdman; Lauren Hayward Sierens; |
| 533 | Machine Learning for Optical Scanning Probe Nanoscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The ability to perform nanometer-scale optical imaging and spectroscopy is key to deciphering the low-energy effects in quantum materials, as well as vibrational fingerprints in … |
Suheng Xu; Xinzhong Chen; Sara Shabani; Yueqi Zhao; Matthew Fu; Andrew Millis; Michael Fogler; Abhay Pasupathy; Mengkun Liu; Dmitri Basov; |
| 534 | Invited Talk: Cristian BonatoBayesian Inference for Quantum Sensing and Model Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present our progress on the application of Bayesian inference for the characterization of quantum systems. |
Cristian Bonato; Muhammad Junaid Arshad; Stewart Wallace; Christiaan Bekker; Ben Haylock; Yoann Altmann; Erik Gauger; |
| 535 | Towards Improving Generalization of A Neural Network By Interpretation for Topological Phases of Matter Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Moreover, the central challenge of ML is to ensure its good generalization abilities, i.e., good performance on data outside the training set. Here, we show how the informed use of an interpretability method called class activation mapping (CAM) and its extensions increases the reliability of a neural network (NN) trained to classify quantum phases. |
Kacper Cybinski; Marcin Plodzien; Michal Tomza; Maciej Lewenstein; Alexandre Dauphin; Anna Dawid; |
| 536 | Learning By Confusion: Detecting Phase Transitions from Quantum Monte Carlo Data Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the ‘learning by confusion’ technique for detecting phase transitions, applied to Quantum Monte Carlo (QMC) simulations of both the two-dimensional Holstein model (a description of the electron-phonon interaction) and the Hubbard model. |
Owen Bradley; Max Cohen; Richard Scalettar; |
| 537 | Digital Discovery of A Scientific Concept at The Core of Experimental Quantum Optics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present Halo (Hyperedge Assembly by Linear Optics), a concept that was used by our digital discovery framework to solve previously open questions. |
Sören Arlt; Mario Krenn; Carlos Ruiz Gonzalez; Mario Krenn; |
| 538 | From 4D-STEM Data to Interpretable Physics — An Unsupervised Learning Approach to The Charge Order Physics in TaS2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To harness the new information 4D-STEM can offer, we adopt an unsupervised machine-learning technique, X-ray TEmperature series Clustering (X-TEC) recently developed for voluminous X-ray data [1]. |
Haining Pan; Krishnanand Mallayya; James Hart; Judy Cha; Eun-Ah Kim; |
| 539 | Leo P. Kadanoff Prize Winner: Itamar Procaccia Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this lecture I will review recent work in which we developed a screening theory for describing the effect of plastic events in amorphous solids on their emergent mechanics. |
Itamar Procaccia; |
| 540 | GSNP Dissertation Award: Critical Transitions in Turbulence Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here I present results from direct numerical simulations (DNS) of the Navier-Stokes equations, modelling, asymptotics and methods from statistical physics pertaining to different scenarios where the largest scales in a turbulent flow change their properties abruptly at a critical parameter value. |
Adrian van Kan; |
| 541 | Aneesur Rahman Prize for Computational Physics Winner: Pablo G. DebenedettiA Computational Perspective on The Physics of Supercooled Water Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: There has been uninterrupted interest in the physics of supercooled water since pioneering experiments by Speedy and Angell [1] first revealed pronounced increases in water’s … |
Pablo Debenedetti; |
| 542 | Metropolis Dissertation Award Winner: Nonradiative Transitions at Defects in Solids Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In hexagonal boron nitride, single-photon emitters have been observed, which are promising for applications in quantum information science. I will describe how nonradiative transitions can help to rationalize the optical dynamics of these emitters and suggest that the microscopic origin of the emission is a boron dangling bond. |
Mark Turiansky; |
| 543 | Julius Edgar Lilienfeld Prize Winner: Albert-László BarabásiNetwork Science: From Abstract to Physical Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: The architecture of a wide range of real systems, from the cell to the brain and communication systems, is best described as networks with complex topologies. Network science has … |
Albert-Laszlo Barabasi; |
| 544 | Large-scale Equivariant Deep Learning of Atomistic Force Fields Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk discusses Allegro and NequIP, two methods that are instead equivariant to the Euclidean group E(3) and operate directly on the unprocessed 3D geometry: their inputs, internal latent representations, and predictions can contain not only invariants, but also equivariant geometric vectors and higher-order tensors, which transform correspondingly when the input is transformed. |
Albert Musaelian; |
| 545 | Graph Neural Networks for Molecules and Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the first part of this talk, I will introduce the framework of message passing neural networks (MPNNs) and present ways of incorporating directional and geometric information in this framework. |
Johannes Gasteiger; |
| 546 | Learning Materials Properties and Dynamics with Graph Neural Network Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will give a brief introduction to graph neural network models and discuss applications for learning materials properties and dynamics. |
Gowoon Cheon; |
| 547 | Finite-field DFTMD Modelling of Protonic Double Layers and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Oxide-electrolyte interfaces are universally present in electrochemistry, electrocatalysis, geochemistry as well as colloid science. The surface charge of all these interfaces is … |
Chao Zhang; |
| 548 | 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 interface. |
Matthew Bousquet; Giulia Galli; Francois Gygi; |
| 549 | Dynamic Level Diagrams: A New Tool for Predicting Isolation of Reaction Intermediates Through Joint Density-Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Building on the results we presented last year, we present convincing evidence that we have identified the actual reaction pathway on the Co3O4 surface through ab initio calculations, finding excellent agreement with experiment. |
Colin Bundschu; Tomas Arias; Héctor Abruña; Juan Mendez-Valderrama; Mahdi Ahmadi; |
| 550 | Optimization of VASPsol Solvation Free Energy Predictions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Density functional theory can accurately predict material properties and reaction barriers. |
Eric Fonseca; Sean Florez; Richard Hennig; |
| 551 | Nuclear Quantum Effects in The Van Hove Correlation Functions of Water Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We aim to simulate and quantitatively understand NQEs on the dynamic structure of water through analysis of the time-dependent PDF, which is also called the Van Hove correlation function (VHF). |
Rabi Khanal; Stephan Irle; |
| 552 | Understanding The Mg Aqueous Corrosion and The Mg/water Interface Through First-principles Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the formation mechanism of this hydride is still unclear on an atomistic scale. Therefore, we apply the density functional theory (DFT) to study hydrogen adsorption at different adsorption sites on the clean/hydroxylated/oxidized Mg (0001) surface. |
Bingxin Li; Richard Fogarty; Nicholas Harrison; Andrew Horsfield; Chengcheng Xiao; |
| 553 | Structure and Reactivity of Bismuth Vanadate-water Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In a recent study [2], we showed that tuning surface termination/composition and hence surface energetics is critical to improve the efficiency of the oxygen evolution reaction (OER) [2]. |
Giacomo Melani; Wennie Wang; Chenyu Zhou; Mingzhao Liu; Kyoung-Shin Choi; Giulia Galli; |
| 554 | Stabilization of CO2 Adsorption on Bi(111) Electrode in Electrochemical Environment Using Non-metallic Cations: A First Principles Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In the present work, we study the effect of non-metallic cations NH 4 + and NH 3CH 3 + on the adsorption and stabilization of CO 2 on Bi(111) electrode using density functional theory calculations in which the number of electrons in the system is adjustable for maintaining constant electrode potential, i.e., it’s work function. |
Theodoros Panagiotakopoulos; Duy Le; Talat Rahman; |
| 555 | Copper Catalyst Surface Engineering with CO* Adsorbates Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In practice, disentangling these factors is exceedingly challenging, yet they critically determine catalyst efficiency and selectivity. To address this we use a newly developed grand canonical quantum-classical hybrid method (ESM-RISM), which treats the solvent with atomic accuracy at reasonable computational cost. |
Henry Yu; |
| 556 | End-to-End Modeling of Cyclic Voltammograms for Hydrogen Evolution Reaction from First Principles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we develop an end-to-end electrochemical CV model for HER that is only a function of hydrogen adsorption free energy. |
TIMOTHY YANG; Wissam Saidi; |
| 557 | Prediction of Metal-Organic Framework Adsorption Isotherms Using Ab Initio Derived Neural Network Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we combine ab initio NNPs and GCMC simulations to predict CO2 adsorption isotherms for well-studied MOF, Mg2(dobpdc) (dobpdc4- = 4,4’-dioxidobiphenyl-3,3’-dicarboxylate), comparing to prior simulations and experimentals. |
Pedro Guimarães Martins; Yusuf Shaidu; Eric Taw; Alex Smith; Jeffrey Neaton; |
| 558 | Representing Fly Behavior with Recurrent Neural Networks Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we investigate recurrent neural networks (RNNs) as a model of the underlying dynamics of Drosophila melanogaster and find the behavioral representation it constructs similar to representations built from the previously published results of postural time series. |
Ishan Saran; |
| 559 | Thermal Conductivity of Amine-Appended Metal-Organic Frameworks for Carbon Capture Using Neural Network Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we combine neural network potentials[2] with a recently-introduced general framework[3] to predict the thermal conductivity of amine-appended Mg2(dobpdc). |
Yusuf Shaidu; Jeffrey Neaton; |
| 560 | Simulation of High-Generation Phytoglycogen Dendrimers Interacting with Charged, Hydrophobic Molecules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Chemical modification of native PG with small, charged and/or hydrophobic molecular species allows for a wider range of applications for PG in personal care, nutrition, and biomedicine. We efficiently simulate this 11-generation (18,424 monomer) dendrimer in water using dynamical self-consistent field theory (dSCFT) by implementing an operator decomposition scheme. |
Benjamin Morling; Sylvia Luyben; Robert Wickham; John Dutcher; |
| 561 | Modeling Excited-State Dynamics for Polariton Chemistry with Hierarchically Interacting Particle Neural Network Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Unfortunately, even for a single molecule, predicting excited states quantities with NN remains a challenging task. In this talk, we present a general protocol to predict excited-state properties, such as energies, transition dipoles, and non-adiabatic coupling vectors (NACR) with the hierarchically interacting particle neural network (HIP-NN), and applying these predictions to excited-state polariton chemistry calculation in the collective coupling regime. |
Xinyang Li; Yu Zhang; Sergei Tretiak; Kipton Barros; Nicholas Lubbers; Alice Allen; Ben Nebgen; Sakib Matin; |
| 562 | Optimal Development of Transferable Machine Learning Interatomic Potentials Using Active Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Automated methods for generating atomistic configurations make possible the creation of vast and diverse datasets where potentials that exhibit consistent accuracy across diverse … |
David Montes de Oca Zapiain; Mitchell Wood; Dionysios Sema; Aidan Thompson; |
| 563 | Physics-Guided Problem Decomposition for Scaling Deep Learning of Quantum Spin Models Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this paper, we alleviate the compute bottleneck in the output layer by using physics knowledge to decompose the complex regression task of predicting the high-dimensional eigenvectors into multiple simpler sub-tasks, each of which are learned by a simple "expert" network. |
Wei-Cheng Lee; Sangeeta Srivastava; Samuel Olin; Viktor Podolskiy; Anuj Karpatne; Anish Arora; |
| 564 | Sample Size Determination for Machine Learning Surrogates of Molecular Dynamics Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using an artificial neural network based, well-trained ML surrogate for MD simulations of confined electrolytes, we explore the possibility of balancing surrogate accuracy with the cost of training. |
Fanbo Sun; Kadupitiya JCS; Vikram Jadhao; |
| 565 | Interpretable Machine Learning Analysis of Quantum Gas Microscopy Data of Doped Fermi-Hubbard Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We apply the Hybrid-CCNN [1] approach to quantum gas microscopy data of the Fermi Hubbard model across a large doping range. |
YANJUN LIU; Yao Wang; Henning Schloemer; Annabelle Bohrdt; Timon Hilker; Fabian Grusdt; Immanuel Bloch; Eun-Ah Kim; Joannis Koepsell; Dominik Bourgund; Sarah Hirthe; Guillaume Salomon; Christian Gross; Pimonpan Sompet; |
| 566 | Bitstring-ChiFc: Machine Learning Fisher Information Metric from Bitstrings Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigated numerically the performance of the methods on a few toy models including the Transverse Field Ising Model, Frustrated Ising Ladder, and MaxCut problem represented as an Ising system on a random graph. In this talk we present the numerical results on one of these toy models. |
Victor Kasatkin; Itay Hen; Nic Ezzell; Utkarsh Mishra; Daniel Lidar; Lalit Gupta; Evgeny Mozgunov; |
| 567 | Kinetic Isotope Effects for Excited-state Gas-phase Reactions: A Surface-hopping Ab Initio Molecular Dynamics Study Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we compute the DR branching ratios of the protiated and tritiated ketenyl ion. |
Richard Messerly; Brendan Gifford; Ivana Gonzales; Troy Holland; |
| 568 | Investigation on Multi-Pass Ultra-Precision Cutting of Sapphire Using Molecular Dynamic Simulations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Specifically, this presentation discusses the effects of the number of passes on the cutting process and how the deformation mechanisms change when multi-pass cutting is applied to different crystallographic orientations of sapphire. |
Yiyang Du; Dalei Xi; Aditya Nagaraj; Suk Bum Kwon; Dae Nyoung Kim; Sangkee Min; Woo Kyun Kim; |
| 569 | Dynamics of Driven Impurities in A Quantum Gas Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss the behavior of impurities with internal spin states coupled by a continuous Rabi drive, a scenario that is readily realised in cold-atom experiments. |
Meera Parish; |
| 570 | Quantum Monte Carlo for Multi-orbital Systems at Steady-state Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a numerically exact Inchworm method for multi-orbital systems in the steady-state, where the inchworm expansion simultaneously alleviates both sign problems. |
Andre Erpenbeck; Thomas Blommel; Wei-Ting Lin; Lei Zhang; Emanuel Gull; Guy Cohen; |
| 571 | Dynamical Properties of The Spin-boson Model Using Real-time Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We obtain the real-time dynamics of the population difference between the two states using the inchworm Monte Carlo algorithm. |
Olga Goulko; Guy Cohen; Moshe Goldstein; Hsing-Ta Chen; |
| 572 | Dynamic Structure Factor of Spin-1/2 Chains with Long-range Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We study the dynamic structure factor of spin-1/2 chains with long-range power-law decaying unfrustrated interactions by means of stochastic analytic continuation (SAC) of quantum Monte Carlo (QMC) imaginary-time data. |
Sibin Yang; Anders Sandvik; |
| 573 | Extension of Dynamical Variational Monte Carlo and Its Application for Fermi Arcs Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work [2] we present a generalized dVMC technique that can serve as an impurity solver in quantum cluster methods. |
Peter Rosenberg; David Sénéchal; André-Marie Tremblay; Maxime Charlebois; |
| 574 | Energies and Spectra of Correlated Metals Via The Algorithmic Inversion of Dynamical Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we propose a novel treatment of dynamical potentials able to solve Dyson-like equations via an exact mapping to an effective non-interacting problem. |
Tommaso Chiarotti; Andrea Ferretti; Nicola Marzari; |
| 575 | Dynamic Response of The Homogeneous Electron Gas Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we introduce a diagrammatic Monte Carlo technique based on algorithmic Matsubara integration that allows us to compute frequency and momentum resolved finite temperature responses directly in the real frequency domain using series of connected Feynman diagrams. |
Igor Tupitsyn; James LeBlanc; Kun Chen; Kristjan Haule; Nikolay Prokof’ev; |
| 576 | Effect of Quasiparticle Self-consistent Schemes on The GW Method with Bloch Gaussian Orbitals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will compare band-gaps for insulators and semi-conductors using various self- consistent quasiparticle GW schemes against the one-shot G0W0 and fully self-consistent results. |
Gaurav Harsha; Vibin Abraham; Ming Wen; Dominika Zgid; |
| 577 | Theoretical Simulation of Molecular Valence and Core Photoemission Spectra with GW Approaches Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present our finite temperature GW methods with different levels of consistency (for example, sc GW and G0 W0), which provides accurate estimation of valence electron photoexcitation spectra for molecules. |
Ming Wen; Vibin Abraham; Gaurav Harsha; Dominika Zgid; |
| 578 | Phonon Modulated Hopping Polarons: X-representation Technique Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our study sheds important light on the nature and universality of the most striking qualitative and quantitative effects demonstrated by the "standard" (Peierls/Su-Schrieffer-Heeger) model based on the linearized displacement-modulated hopping. |
Boris Svistunov; Nikolay Prokof’ev; |
| 579 | Emergence of Geometry-driven Topological Defects in Two-dimensional Effectively Hyperuniform Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we investigate emergent structural and dynamical properties of two-dimensional point configurations evolving via Lloyd’s algorithm. |
Sungyeon Hong; Nicolas Francois; Mohammad Saadatfar; |
| 580 | Quantum Nonequilibrium Dynamics from Knizhnik-Zamolodchikov Equations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: As an example of the workability of the proposed method, we provide an exact solution to a dynamical system that is a specific multi-level generalization of the two-level Landau-Zenner system known in the literature as the Demkov-Osherov model. |
Tigran Sedrakyan; Hrachya Babujian; |
| 581 | Photoinduced Structural Dynamics Across Metal-insulator Transition in Nickelate Thin Films Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we focused on measuring the laser fluence dependent photoinduced structural response of epitaxial NdNiO3/ SrTiO3 (NNO/STO) and SmNiO3/SrTiO3 (SNO/STO) thin films. |
Jugal Mehta; Scott Smith; Jianheng Li; Rahul Jangid; Kenneth Ainslie; Nadia Albayati; Pooja Rao; Yu-Hsing Cheng; Spencer Jeppson; Donald Walko; Haidan Wen; David Lederman; Roopali Kukreja; |
| 582 | Overview of Message Passing Algorithms and Their Use in Statistical Physics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Developed in the fields of spin glasses, they can be used way more broadly as both algorithmic tools to obtain thermodynamic averages on a given instance of the problem or as analysis tools leading to results equivalent to those that can be obtained via the replica or the cavity method. In this talk, we will review the usage of these algorithms in statistical physics but also in computational problems such as community detection, compressed sensing or training of simple neural networks. |
Lenka Zdeborová; |
| 583 | Material Properties Prediction Using Machine Learning-based Ab Initio Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These two surrogate models are used to learn the interactions of their constituents. We present the predictive performance of these two surrogate models with respect to their complexity while avoiding the danger of overfitting the model. |
Mariia Karabin; Markus Eisenbach; Massimiliano Lupo Pasini; Junqi Yin; |
| 584 | Sunny, An Open Source Code for Simulating Generalized Spin Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an overview of the features of Sunny, and illustrate how it can be used to simulate the dynamics of spin multipole fluctuations at arbitrary orders. |
Kipton Barros; David Dahlbom; Cole Miles; Hao Zhang; Sakib Matin; Matthew Wilson; Ying Wai Li; Xiaojian Bai; Martin Mourigal; Cristian Batista; |
| 585 | Robust Statistical Mechanics with Fast Particle Toolkit Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This talk presents a type-based mathematical framework implemented in performance-portable SYCL C++ for carrying out simulation and analysis tasks. |
David Rogers; |
| 586 | The LAMMPS Particle Simulation Package: Bringing Together Innovative Physics Models, Machine-learning Interatomic Potentials, and Extreme-scale Computing Resources Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will review some recent capabilities added to the LAMMPS code, such as the ability to estimate local continuum thermomechanical properties of condensed phases from time- and volume-averaged microscopic observables for arbitrary interatomic potentials. |
Aidan Thompson; |
| 587 | Supervised and Unsupervised Machine Learning of Structural Phases of Polymers Adsorbed to Nanowires Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present our work and findings on identifying configurational phases and structural transitions in a polymer-nanotube composite using a variety of machine learning methods. |
Thomas Vogel; Quinn Parker; Dilina Perera; Ying Wai Li; |
| 588 | Ab Initio Generalized Langevin Equations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose an approach for learning accurately the dynamics of slow collective variables from atomistic data obtained from ab-initio quantum mechanical theory, using generalized Langevin equations (GLE). |
Pinchen Xie; Roberto Car; Weinan E; |
| 589 | Conductance Distribution in A Random Matrix Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a random matrix model that allows us to study the full distribution in detail in both cases. |
Kazi Alam; Khandker Muttalib; |
| 590 | Wang-Landau Sampling of Lattice Multiblock Copolymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use Wang-Landau sampling [3] to study sequences of multiblock A nB n copolymers in the rigid lattice. |
Robert Bull; Alfred Farris; David Landau; |
| 591 | Monte Carlo Simulations of The Three-dimensional Heisenberg Model with Dzyaloshinskii-Moriya Interactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This method has proved to decrease the simulation time significantly. |
Joao Plascak; Gabriel Silva; David Landau; |
| 592 | Random Batch Quasi-Ewald Method for The Simulations of Charged Particles Under Dielectric Confinement Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The singularity in the analytical expression is carefully renormalized, thus extending our method to the case of metamaterials confinement, characterized by negative permittivity values. |
Xuanzhao Gao; |
| 593 | Monte Carlo Simulation of Zirconium-Based Metal-Organic Framework Adsorption Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Metal-organic frameworks (MOFs) are a class of materials that has been heavily studied for gas adsorption, among numerous other applications. Zirconium-based MOFs such UiO-66 and … |
Matthew Browe; |
| 594 | A Computational Illustration of Born-von Karman Periodic Boundary Conditions in Dynamics of 1D and 2D Lattices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: An explicit usage of PBCs is often found missing in undergraduate texts on analytical treatment of lattice dynamics. The aim of the present work is to cover this gap by illustrating the application of Born-von Karman PBCs in lattice dynamical calculations using a computational approach. |
Jeet Shannigrahi; Pragati Ashdhir; Vishnu Vijayan; |
| 595 | Numerical Evidence on Spin-Coulomb Drag and Spin Mass in The Uniform Electron Gas Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This phenomenon, known as the spin-Coulomb-drag (SCD) effect, has not yet been experimentally confirmed in the three dimensions. We investigate this problem in the context of a three-dimensional uniform electron gas with the recently developed variational diagrammatic Monte Carlo method. |
Zhiyi Li; Pengcheng Hou; Youjin Deng; Kun Chen; |
| 596 | High-fidelity Realization of The AKLT State on A NISQ-era Quantum Processor Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In particular, we developed a non-deterministic algorithm on the IBM quantum processor, where the non-unitary operator necessary for AKLT state preparation is embedded in a unitary operator with an additional ancilla qubit for each pair of auxiliary spin-1/2’s. |
Tianqi Chen; Bo Yang; Ching Hua Lee; Ruizhe Shen; |
| 597 | Nonperturbative Many-body Treatment of Molecular Magnet Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We demonstrate the approach by applying AFQMC to compute the low energy spectrum of a linear Co(II) complex. |
Brandon Eskridge; Henry Krakauer; Shiwei Zhang; |
| 598 | Krylov Formulation of The Numerical Renormalization Group Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a Krylov strategy for greatly reducing the computational costs of the Numerical Renormalization Group (NRG) calculations for quantum impurity models. |
Andreas Gleis; Jeongmin Shim; Jan von Delft; |
| 599 | Stochastic Interaction Monte-Carlo Wave-Function Method Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work we propose the Stochastic Interaction Monte-Carlo Wave Function (SI-MCWF) method, which generalizes the MCWF method in a similar way to the NMQJ, but does not suffer from some of the same numerical and mathematical complications. |
Miralem Sinanovic; Shai Machnes; Frank Wilhelm-Mauch; |
| 600 | Multidimensional Hyperspin Machine Using Coupled Parametric Oscillators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce and validate a hyperspin machine to simulate multidimensional continuous spin models. |
Marcello Calvanese Strinati; |
| 601 | A Novel Monte Carlo Simulation Algorithm Method for Electron Transport in Complex Nanostructured Thermoelectric Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Monte Carlo (MC) simulation approaches are frequently used for the solution of the Boltzmann Transport Equation (BTE) for electronic and phononic transport in various semiconductor materials and devices. |
Pankaj Priyadarshi; Neophytos Neophytou; |
| 602 | On The Availability of Absorbing Single Photon from Perfectly Absolute Vacuum: A Way Stabilizing Quantum Fluctuations Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: This paper opens unsolved facts at behind of self-creation phase, Ph of initial photon, IP in perfectly absolute vacuum, PAV. An approach, that applies for shaping events to have … |
Taner Sengor; |
| 603 | Tensor-based Approach to Accelerate Exact Exchange Calculations in DFT Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a tensor structured approach based on systematically convergent Tucker-tensor decomposition to accelerate the evaluation of exact exchange functional in generalized Kohn-Sham (KS) density functional theory. |
Vishal Subramanian; Sambit Das; Vikram Gavini; |
| 604 | Real-Space, Real-Time Approach to Quantum Electrodynamical Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk a novel approach using a tensor product of a Fock space and real-space grid to solve QED-DFT is presented. |
Justin Malave; Alexander Ahrens; Daniel Pitagora; Cody Covington; Kalman Varga; |
| 605 | Velocity-gauge Real-time Density Functional Tight-binding Method for Large-scale Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we developed an efficient velocity-gauge real-time method based on density functional tight-binding (VG-rtTDDFTB). |
Qiang Xu; |
| 606 | Approximate Range-separated DFT for The Band Structure of Complex Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this contribution, we summarize recent advances in the development of range-separated functionals for the density functional based tight-binding method (LC DFTB) [3]. |
Thomas Niehaus; Thomas Frauenheim; Tammo von der Heide; Balint Aradi; Ben Hourahine; |
| 607 | Density Functional Approximations on The Quantum Spin Hall Insulator 1T’-WTe2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, instead of the screened hybrid functional, we employ advanced meta-GGA density functional approximations to investigate the electronic structure of 1T’-WTe 2, where the additionally introduced non-interacting kinetic energy density of the electron density make metal-GGAs flexible satisfying a greater number of exact constraints than common GGAs do. |
Li Yin; Hong Tang; Adrienn Ruzsinszky; |
| 608 | Finite Difference Interpolation for Reduction of Grid-related Errors in Real Space Pseudopotential Density Functional Theory Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a finite difference interpolation of electron orbitals as a means of exploiting the high resolution of the pseudopotential to reduce egg-box effects systematically. |
Deena Roller; Olle Hellman; Leeor Kronik; |
| 609 | Hybrid Functionals for Heterogenous Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a dielectric-dependent range-separated hybrid functional for the investigation of heterogeneous materials, including surfaces and interfaces. |
Jiawei Zhan; Marco Govoni; Giulia Galli; |
| 610 | Noncollinear Relativistic Hubbard Parameters and DFT+U with Ultrasoft Pseudopotentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we extend an implementation of the DFT+U functional in a plane-wave electronic structure code, from a scalar-relativistic to a fully-relativistic pseudopotential (FR-PP) framework. |
Luca Binci; Nicola Marzari; |
| 611 | Real-space Methods for Electronic Structure Calculations of 100,000 Atoms and Beyond Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we discuss novel methods that let us solve systems that contain more than 100,000 atoms. |
James Chelikowsky; Mehmet Dogan; Kai-Hsin Liou; |
| 612 | The Quantum-classical Boundary in Pharma-relevant Quantum Chemistry Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The insights from this study pave the way for future quantum simulation of complex molecules. |
Matthias Degroote; Joshua Goings; Alec White; Joonho Lee; Christofer Tautermann; Craig Gidney; Toru Shiozaki; Ryan Babbush; Nicholas Rubin; |
| 613 | Snapshot-based Detection of Hidden Off-diagonal Long Range Order in Fractional Quantum Hall States on Lattices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present strong numerical indications for the emergence of an algebraic decay and discuss the resolution achievable using only few snapshots. |
Fabian Pauw; Sebastian Paeckel; Felix Palm; Annabelle Bohrdt; Fabian Grusdt; |
| 614 | Midgap State Requirements for Optically Active Quantum Defects Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A common criteria for the viability of such a "quantum defect" especially when studied through first principles computations is to require single particle defect states far from the band edges that can be excited by photons. Based on an analysis of currently studied quantum defects in silicon and diamond, we present evidences that such a model of two defect states far from the band edge might not be necessary. |
Geoffroy Hautier; Yihuang Xiong; Milena Mathew; Sinead Griffin; Alp Sipahigil; |
| 615 | Photoemission Spectroscopy from The Three-body Green’s Function Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present an original approach for the calculation of direct and inverse photo-emission spectra from first principles. |
Arjan Berger; gabriele riva; Pina Romaniello; |
| 616 | Numerical and Analytical Methods for Self-organizing Disordered Nanowires Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we discuss exact and numerical techniques that can be used for nanoscale devices with memory, including recent experiments on self-organizing nanowires. |
Francesco Caravelli; |
| 617 | From Bulk Descriptions to Emergent Interfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, their rich and complex behaviour makes them very difficult to describe theoretically and hence to predict and control. We address this problem by developing Ginzburg-Landau-type models which have the advantage of allowing us to study domain properties in combination with interface characteristics, and that can capture features of realistic realizations of interfaces. |
Nirvana Caballero; |
| 618 | Surrogate Models and Statistical Mechanics of Hexagonal Orderings in Delafossites Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The first principles calculations consider unbiased disorder realizations to capture the interactions inside the planes based on the chemical environment. These models form the basis for our Monte-Carlo simulations where we identify the transitions between the differently ordered states as a function of chemical composition as well as the transition temperatures for these hexagonal orders. |
Markus Eisenbach; Rinkle Juneja; Sinchul Yeom; Tomohiro Ichiba; Mina Yoon; Jaron Krogel; Fernando Reboredo; |
| 619 | Ab Initio Kinetic Models for The Reactions of Carbon Dioxide with Water Under Supercritical Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our work provides a methodical and unbiased approach to study the reaction mechanism of CO 2 in supercritical water at the atomistic scale, which has great implications for the deep carbon cycle. |
Chu Li; Nore Stolte; Ding Pan; |
| 620 | Competition Between Long- and Short-Range Order Via Cluster Expansion and Machine Learned Interatomic Potentials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We calculate the phase stability in the Cr-Mo-W system with Density Functional Theory, Cluster Expansion (CE), and Moment Tensor Potentials (MTP) combined with Monte Carlo simulation. |
Tzu-chen Liu; Nathan Smith; Yi Xia; Christopher Wolverton; |
| 621 | Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we propose a method that overcomes mechanical instability of strongly anharmonic systems and is capable of predicting accurate vibrational entropy at finite temperature. |
Michael Widom; Yang Huang; |
| 622 | Examining The Rich Magnetic Phases of FeI2 with Monte Carlo Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: A common modeling strategy is to seek the simplest model that captures qualitative features, e.g., as observed from magnetization and neutron diffraction data. |
Matthew Wilson; Ying Wai Li; Kipton Barros; Xiaojian Bai; Martin Mourigal; Cristian Batista; |
| 623 | Kinetic Control of Competing Nuclei in A Dimer Lattice-gas Model Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have studied nucleation in a system of two interacting dimer types, using grand canonical Monte Carlo simulations. |
Dipanjan Mandal; David Quigley; |
| 624 | Mitigating The Sign Problem with Permutation Matrix Representation Quantum Monte Carlo Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will demonstrate how this technique can be used to mitigate the sign problem in a variety of quantum many-body models. |
Itay Hen; |
| 625 | Strain-induced Two-step Phase Transition and Polar-antipolar Mode Coupling Stabilize Robust Ferroelectricity in Thin-film Hafnia Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we prove that the robust ferroelectricity arises from a unique two-step antipolar-ferroelectric phase transition, which is induced by tensile strain and strong polar-antipolar mode coupling. |
songsong zhou; Jiahao Zhang; Andrew Rappe; |
| 626 | A Computational Investigation of The Barium Titanate Surface Interactions with Tert-Butylphosphonic Acid Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present the binding energy associated with various tert-butylphosphonic acid/barium titanate interactions to determine the favorable binding modes, providing valuable insight into optimizing ferroelectric properties of the BTO composite material. |
Jessica Marvin; Erina Iwasa; Cedar Turek; Nilay Pangrekar; Whitney Fowler; Renee Van Ginhoven; Todd Monson; James Nicholson; |
| 627 | Theory of Excitonic Topological Order in Imbalanced Electron-hole Bilayers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We show that correlated electron-hole bilayers with density imbalance could support an excitonic topological order (ETO) in the phase diagram, which is a time-reversal breaking topological order with fractionalized excitations, akin to the fractional quantum Hall states. |
Rui Wang; |
| 628 | Effects of Spin-orbit Coupling and Very Large Supercells on The Description of Acceptors in CdTe Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Pushing to the limit of computational capability by using very large supercells with spin-orbit coupling we report the results of hybrid functional calculations of group-V acceptors in CdTe. |
Anderson Janotti; |
| 629 | Ab Initio Calculations of Defects at Surfaces Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will demonstrate that current correction schemes allow to reduce numerical uncertainties well below systematic errors from the choice of the functional. |
Christoph Freysoldt; Richard Hennig; Joerg Neugebauer; |
| 630 | Computation-Guided Design And Discovery Of Dopable Thermoelectric Materials: How Well We Can Do And What Is Missing Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Focusing on the design space of diamond like semiconductors and ordered vacancy compounds, we will highlight the importance of both intrinsic material properties and dopability in computation-guided search for new materials. |
Elif Ertekin; |
| 631 | First-principles Study of Surface Kinetics in Β-Ga2O3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To achieve high-quality Ga2O3 with n-type conductivity, several challenges still remain, including suboxide desorption that hinders the epitaxial growth rate and understanding the incorporation sites of Al, Si, and Sn in the Ga2O3 lattice for alloying and doping. I will discuss the origin of these challenges by unveiling the role of kinetics during the growth, including surface reconstructions under different growth conditions and adatom diffusion. |
Mengen Wang; |
| 632 | First-principles Calculations on Quantum Defects in Silicon Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: My presentation will detail the recent computational advancements for three promising emitter defects in silicon, the so-called W, G and C photoluminescence (PL) centers. We identify the origin of the W PL-line as an excitonic recombination originating from the tri-interstitial silicon defect complex, which produces no in-gap states in its neutral charge state. |
Péter Udvarhelyi; |
| 633 | Extracting Excited States Energies from A Density Functional Database Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here we present a method for approaching configuration interaction accuracy by analyzing all the non self consistent data that is encountered during the path to self consistency. |
Jose Gustavo Bravo Flores; Mark Pederson; Koblar Jackson; Kushantha Withanage; Alexander Johnson; |
| 634 | Symmetry-breaking Origins of The High Thermoelectric Performance of Ge 1-xMnxTe Alloys Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we use first-principles calculations and alloy modeling techniques to analyze fully disordered alloys in both the rhombohedral and rock salt phases to understand the structural transition, redistribution of bond lengths, and effective electronic structure. |
Ferdaushi Bipasha; Jesse Adamczyk; Eric Toberer; Elif Ertekin; |
| 635 | Fermi Surfaces from Many Body Ground States: Theory and Application to PdCoO2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We derive a connection between the momentum distribution backfolding procedure of Lock, Crisp, and West with the eigenvalues of the one body reduced density matrix of an interacting ground state wavefunction. |
Jaron Krogel; Abdulgani Annaberdiyev; Panchapakesan Ganesh; |
| 636 | Optical and Electronic Properties of LiCoO2: Using Multideterminant Methods and Quantum Monte Carlo to Characterize A Strongly Correlated Material Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we present results of DMC calculations on a strongly correlated transition metal material including the use of selected configuration interaction (sCI) to construct better trial wavefunctions. |
Kevin Gasperich; Hyeondeok Shin; Tomas Rojas Solorzano; Jaron Krogel; Anh Ngo; Anouar Benali; |
| 637 | Surface Green Function Method for Inhomogeneous Multilayered Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using DFT+Wannier90 tight-binding Hamiltonians as a starting point, we have generalized the method of López Sancho et al. to allow for inhomogeneous layered structures and present calculations of the surface electronic spectra of monolayer FeSe on SrTiO 3 as well as systems containing MoSe 2 / MoS 2 interfaces. |
Hunter Sims; Eli Hellmig; Tom Berlijn; |
| 638 | Band Structures of 2D Transition Metal Dichalcogenides from Fully Relativistic Dirac–Kohn–Sham Theory Using Gaussian-type Orbitals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present first-principles studies of spin-orbit-driven features, such as the Rashba splitting and Z2 topological invariant, of band structures of 2D transition metal dichalcogenides in 2H, 1T, and 1T’ structural phases obtained from the fully relativistic Dirac-Kohn-Sham theory based on the Gaussian-type orbitals. |
Marius Kadek; Baokai Wang; Marc Joosten; Wei-Chi Chiu; Francois Mairesse; Michal Repisky; Kenneth Ruud; Arun Bansil; |
| 639 | Model Selection in Atomistic Simulation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection can compare these methods fairly, even when they are very different. |
Jonathan Moussa; |
| 640 | The Effect of Strong Light-matter Interaction on Single-molecular Reactions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, QED-CC is used to elucidate the contribution of strong light-matter interactions on the catalysis of some selected cycloaddition and substitution reactions confined to an optical cavity. |
Robert Smith; Fabijan Pavosevic; Angel Rubio; |
| 641 | Band Gap Problem Caused By Widespread Errors in Calculations and Not By Density Functional Theory (DFT) Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: With the correct, computational method, we have described and predicted electronic and related properties of over 25 semiconductors, including their band gaps that were underestimated by 400 previous DFT calculations. |
YURIY MALOZOVSKY; Diola Bagayoko; Yacouba Issa Diakite; |
| 642 | Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. |
Yixiao Chen; Linfeng Zhang; Weinan E; Roberto Car; |
| 643 | Probing The Structure and Phonon Properties of Solids with 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 forces and stresses with auxiliary-field quantum Monte Carlo (AFQMC) using planewave basis and multiple projector pseudopotentials. |
Siyuan Chen; Shiwei Zhang; |