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, 11:30 AM – March 16, 2021, 12:06 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, 12:06 PM – March 16, 2021, 12:18 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, 12:18 PM – March 16, 2021, 12:30 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, 12:30 PM – March 16, 2021, 12:42 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, 12:42 PM – March 16, 2021, 12:54 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, 12:54 PM – March 16, 2021, 1:06 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, 1:06 PM – March 16, 2021, 1:18 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, 1:18 PM – March 16, 2021, 1:30 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, 1:30 PM – March 16, 2021, 1:42 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, 1:42 PM – March 16, 2021, 1:54 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, 1:54 PM – March 16, 2021, 2:06 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, 2:06 PM – March 16, 2021, 2:18 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, 2:18 PM – March 16, 2021, 2:30 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 →