Emerging Trends in MD Simulations and Machine Learning III

Presentations

• Machine learning assisted interatomic and electronic structure models for molecular simulation

  Invited

  March 16, 2021, 12:30 PM – March 16, 2021, 1:06 PM

  Presenters

  • Linfeng Zhang

    Program in Applied and Computational Mathematics, Princeton University, Princeton University, Beijing Institute of Big Data Research, Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

  Authors

  • Linfeng Zhang

    Program in Applied and Computational Mathematics, Princeton University, Princeton University, Beijing Institute of Big Data Research, Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA

  View abstract →

• WannierBerri code: High performance Wannier interpolation of Berry curvature and related quantities.

  ORAL

  March 16, 2021, 1:06 PM – March 16, 2021, 1:18 PM

  Presenters

  • Stepan Tsirkin

    Department of Physics, University of Zurich, Department of Physics, University of Zurich (Switzerland), Univ of Zurich, Physics, University of Zurich

  Authors

  • Xiaoxiong Liu

    Department of Physics, University of Zurich, Physics, University of Zurich

  • Minsu Ghim

    Seoul National University

  • Patrick Lenggenhager

    ETH Zurich

  • Miguel Ángel Jiménez Herrera

    CFM, Universidad del País Vasco

  • Iñigo Robredo

    Donostia International Physics Center

  • Ji Hoon Ryoo

    Seoul National University, Department of Physics and Astronomy, Seoul National University

  • Jae-Mo Lihm

    Seoul National University

  • Cheol-Hwan Park

    Seoul National University, IBS-CCES, Seoul National University

  • Ivo Souza

    Centro de Física de Materiales, Universidad del País Vasco, Univ Pais Vasco, Universidad del País Vasco, CFM, Universidad del País Vasco

  • Stepan Tsirkin

    Department of Physics, University of Zurich, Department of Physics, University of Zurich (Switzerland), Univ of Zurich, Physics, University of Zurich

  View abstract →

• Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carloand Phaseless Auxiliary-Field Quantum Monte Carlo in Solids

  ORAL

  March 16, 2021, 1:18 PM – March 16, 2021, 1:30 PM

  Presenters

  • Anouar Benali

    Argonne National Laboratory, Computational Science Division, Argonne National Laboratory

  Authors

  • Anouar Benali

    Argonne National Laboratory, Computational Science Division, Argonne National Laboratory

  • Fionn Malone

    Lawrence Livermore National Laboratory, Quantum Simulations Group, Lawrence Livermore National Laboratory

  • Miguel A Morales

    Lawrence Livermore National Laboratory, Quantum Simulations Group, Lawrence Livermore National Laboratory

  • Michel Caffarel

    Laboratoire de Chimie et Physique Quantiques, Universite de Toulouse

  • Paul Kent

    Oak Ridge National Lab, Oak Ridge National Laboratory

  • Luke Shulenburger

    Sandia National Laboratories

  View abstract →

• Prospects and Scaling Properties of Quantum Monte Carlo Forces for Heavier Ions

  ORAL

  March 16, 2021, 1:30 PM – March 16, 2021, 1:42 PM

  Presenters

  • Juha Tiihonen

    Materials Science and Technology, Oak Ridge National Laboratory

  Authors

  • Juha Tiihonen

    Materials Science and Technology, Oak Ridge National Laboratory

  • Raymond Clay

    Sandia National Laboratories, HEDP Theory Department, Sandia National Laboratories

  • Jaron Krogel

    Oak Ridge National Lab, Oak Ridge National Laboratory, Materials Science and Technology, Oak Ridge National Laboratory

  View abstract →

• Entanglement transitions as a probe of quasiparticles and quantum thermalization

  ORAL

  March 16, 2021, 1:42 PM – March 16, 2021, 1:54 PM

  Presenters

  • Tsung-Cheng Lu

    University of California, San Diego

  Authors

  • Tsung-Cheng Lu

    University of California, San Diego

  • Tarun Grover

    University of California, San Diego

  View abstract →

• MuST: A high performance ab initio framework for the study of disordered structures

  ORAL

  March 16, 2021, 1:54 PM – March 16, 2021, 2:06 PM

  Presenters

  • Yang Wang

    Carnegie Mellon University, Pittsburgh Supercomput Ctr, Pittsburgh Supercomputing Center, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University

  Authors

  • Yang Wang

    Carnegie Mellon University, Pittsburgh Supercomput Ctr, Pittsburgh Supercomputing Center, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University

  • Markus Eisenbach

    National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab, Oak Ridge National Laboratory, Oak Ridge Nat. Lab

  • Xianglin Liu

    Oak Ridge National Lab, Oak Ridge National Laboratory

  • Mariia Karabin

    Oak Ridge National Lab, Oak Ridge National Laboratory

  • Swarnava Ghosh

    Oak Ridge National Laboratory

  • Hanna Terletska

    Middle Tennessee State University, Department of Physics, Middle Tennessee State University

  • Wasim Mondal

    Middle Tennessee State University, Department of Physics, Middle Tennessee State University

  • Ka-Ming Tam

    Louisiana State University, Department of Physics, Louisiana State University, Louisina State University

  • Yi Zhang

    University of the Chinese Academy of Sciences

  • Liviu Chioncel

    University of Augsburg, Institute of Physics, University of Augsburg, Augsburg University

  • Vishnu Raghuraman

    Carnegie Mellon Univ, Department of Physics, Carnegie Mellon University

  • Michael Widom

    Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA, Carnegie Mellon Univ, Department of Physics, Carnegie Mellon University

  • Fuyang Tian

    Institute for Applied Physics, University of Science and Technology Beijing

  View abstract →

• A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe and GaSe_1-xS_x alloys

  ORAL

  March 16, 2021, 2:06 PM – March 16, 2021, 2:18 PM

  Presenters

  • Daniel Wines

    Physics Department, University of Maryland Baltimore County, University of Maryland, Baltimore County

  Authors

  • Daniel Wines

    Physics Department, University of Maryland Baltimore County, University of Maryland, Baltimore County

  • Kayahan Saritas

    Yale University, Department of Applied Physics, Yale University, Applied Physics, Yale University

  • Can Ataca

    University of Maryland, Baltimore County, Physics Department, University of Maryland Baltimore County, University of Maryland Baltimore Country, Physics Department, University of Maryland Baltimore Country

  View abstract →

• Ensemble Green’s function theory for interacting electrons with degenerate ground states

  ORAL

  March 16, 2021, 2:18 PM – March 16, 2021, 2:30 PM

  Presenters

  • Erik Linnér

    Centre de Physique Théorique, École Polytechnique, CNRS, Institut Polytechnique de Paris

  Authors

  • Erik Linnér

    Centre de Physique Théorique, École Polytechnique, CNRS, Institut Polytechnique de Paris

  • Ferdi Aryasetiawan

    Department of Physics, Division of Mathematical Physics, Lund University

  View abstract →

• Boost all-electron full-potential DFT calculation with the domain specific SIRIUS library.

  ORAL

  March 16, 2021, 2:30 PM – March 16, 2021, 2:42 PM

  Presenters

  • Long Zhang

    Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida, Center for Molecular Magnetic Quantum Materials, University of Florida

  Authors

  • Long Zhang

    Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida, Center for Molecular Magnetic Quantum Materials, University of Florida

  • Samuel Trickey

    University of Florida, Department of Physics, University of Florida, Center for Molecular Magnetic Quantum Materials, University of Florida

  • H-P. Cheng

    University of Florida, Department of Physics, University of Florida, Center for Molecular Magnetic Quantum Materials, University of Florida

  View abstract →

• Simulation of Quantum Spin-Liquid Phases with Spectral Methods

  ORAL

  March 16, 2021, 2:42 PM – March 16, 2021, 2:54 PM

  Presenters

  • Francisco Brito

    University of York

  Authors

  • Francisco Brito

    University of York

  • Aires Ferreira

    Department of Physics, University of York, University of York, Department of Physics, University of York, YO10 5DD, York, United Kingdom

  View abstract →

• Excited states in variational Monte Carlo using a penalty method

  ORAL

  March 16, 2021, 2:54 PM – March 16, 2021, 3:06 PM

  Presenters

  • Shivesh Pathak

    University of Illinois at Urbana-Champaign

  Authors

  • Shivesh Pathak

    University of Illinois at Urbana-Champaign

  • Brian Busemeyer

    Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, Simons Foundation, Flatiron Institute

  • Jo?o N. B. Rodrigues

    University ABC, Federal University of ABC

  • Lucas Wagner

    University of Illinois at Urbana-Champaign, University of Illinois Urbana-Champaign

  View abstract →

• Quantum Many-body Eigensolvers with Entanglement Renormalization

  ORAL

  March 16, 2021, 3:06 PM – March 16, 2021, 3:18 PM

  Presenters

  • Abid Khan

    University of Illinois at Urbana-Champaign

  Authors

  • Abid Khan

    University of Illinois at Urbana-Champaign

  • Xiongjie Yu

    University of Illinois at Urbana-Champaign

  • Bryan Clark

    University of Illinois at Urbana-Champaign

  • David Pekker

    Department of Physics and Astronomy, University of Pittsburgh, Physics and Astronomy, University of Pittsburgh, University of Pittsburgh

  View abstract →

• Permutation Matrix Representation Quantum Monte Carlo

  ORAL

  March 16, 2021, 3:18 PM – March 16, 2021, 3:30 PM

  Presenters

  • Lalit Gupta

    Univ of Southern California

  Authors

  • Lalit Gupta

    Univ of Southern California

  • Tameem Albash

    Electrical and Computer Engineering, University of New Mexico, University of New Mexico

  • Itay Hen

    Univ of Southern California, University of Southern California

  View abstract →