Quantum Monte Carlo (ES2)

Presentations

• Auxiliary-field quantum Monte Carlo calculations for periodic solids with Brillouin zone sampling

  Invited

  March 7, 2019, 8:00 AM – March 7, 2019, 8:36 AM

  Presenters

  • Mario Motta

    • Caltech

  Authors

  • Mario Motta

    • Caltech

  • Shiwei Zhang

    • CCQ, Flatiron Institute
    • Simons Foundation

  • Garnet Chan

    • Caltech
    • Division of Chemistry and Chemical Engineering, California Institute of Technology
    • California Institute of Technology

  View abstract →

• Auxiliary Field Quantum Monte Carlo Simulations of Real Strongly Correlated Materials

  ORAL

  March 7, 2019, 8:36 AM – March 7, 2019, 8:48 AM

  Presenters

  • Fionn Malone

    • Lawrence Livermore Natl Lab

  Authors

  • Fionn Malone

    • Lawrence Livermore Natl Lab

  • Shuai Zhang

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

  • Miguel Morales

    • Lawrence Livermore Natl Lab
    • Lawrence Livermore National Laboratory

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• Diffusion Monte Carlo study of hydrogen adsorption on silicon carbide nanotube

  ORAL

  March 7, 2019, 8:48 AM – March 7, 2019, 9:00 AM

  Presenters

  • Genki Imam Prayogo

    • Japan Advanced Institute of Science and Technology

  Authors

  • Genki Imam Prayogo

    • Japan Advanced Institute of Science and Technology

  • Kenta Hongo

    • Research Center for Advanced Computing Infrastructure, Japan Advanced Institute of Science and Technology
    • Japan Advanced Institute of Science and Technology

  • Hyeondeok Shin

    • Computational Science Division, Argonne National Laboratory
    • Argonne National Laboratory

  • Ryo Maezono

    • Information Science, Japan Advanced Institute of Science and Technology
    • Japan Advanced Institute of Science and Technology

  • Anouar Benali

    • Argonne National Laboratory
    • Computational Science Division, Argonne National Laboratory

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• Band gaps and excitons in quantum Monte Carlo

  ORAL

  March 7, 2019, 9:00 AM – March 7, 2019, 9:12 AM

  Presenters

  • Michael Bennett

    • North Carolina State University
    • Department of Physics, North Carolina State University

  Authors

  • Michael Bennett

    • North Carolina State University
    • Department of Physics, North Carolina State University

  • Matej Ditte

    • Department of Physics, University of Ostrava

  • Cody Melton

    • North Carolina State University
    • Department of Physics, North Carolina State University

  • Matus Dubecky

    • Department of Physics, University of Ostrava
    • Physics, University of Ostrava

  • Lubos Mitas

    • North Carolina State University
    • Department of Physics, North Carolina State University

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• <i>Ab Initio</i> Finite Temperature Auxiliary Field Quantum Monte Carlo for Solids

  Invited

  March 7, 2019, 9:12 AM – March 7, 2019, 9:48 AM

  Presenters

  • Brenda Rubenstein

    • Department of Chemistry, Brown University
    • Brown University

  Authors

  • Brenda Rubenstein

    • Department of Chemistry, Brown University
    • Brown University

  • Yuan Liu

    • Department of Chemistry, Brown University

  • Hang Zhang

    • Department of Chemistry, University of Science and Technology of China

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• Multi-determinant Diffusion Monte Carlo in solids at the thermodynamic limit

  ORAL

  March 7, 2019, 9:48 AM – March 7, 2019, 10:00 AM

  Presenters

  • Anouar Benali

    • Argonne National Laboratory
    • Computational Science Division, Argonne National Laboratory

  Authors

  • Kevin Gasperich

    • Department of Chemistry, University of Pittsburgh

  • Thomas Applencourt

    • Argonne National Laboratory

  • Ye Luo

    • Argonne National Laboratory
    • Argonne National Lab

  • Qiming Sun

    • Caltech
    • Tencent America LLC
    • California Institute of Technology

  • Kenneth D Jordan

    • Department of Chemistry, University of Pittsburgh

  • Luke Shulenburger

    • Sandia National Laboratories

  • Anthony Scemama

    • Universite Paul Sabatier Toulouse

  • Michel Caffarel

    • Universite Paul Sabatier Toulouse

  • Anouar Benali

    • Argonne National Laboratory
    • Computational Science Division, Argonne National Laboratory

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• Progress towards finite temperature density matrix quantum Monte Carlo calculations on solids

  ORAL

  March 7, 2019, 10:00 AM – March 7, 2019, 10:12 AM

  Presenters

  • James Shepherd

    • University of Iowa
    • Chemistry, University of Iowa

  Authors

  • Hayley Petras

    • Chemistry, University of Iowa
    • University of Iowa

  • James Shepherd

    • University of Iowa
    • Chemistry, University of Iowa

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• Difficulty to capture non-additive enhancement of stacking energy by conventional <i>ab initio</i> methods

  ORAL

  March 7, 2019, 10:12 AM – March 7, 2019, 10:24 AM

  Presenters

  • Ken Qin

    • Japan Advanced Institute of Science and Technology

  Authors

  • Ken Qin

    • Japan Advanced Institute of Science and Technology

  • Tomohiro Ichibha

    • Japan Advanced Institute of Science and Technology

  • Kenta Hongo

    • Research Center for Advanced Computing Infrastructure, Japan Advanced Institute of Science and Technology
    • Japan Advanced Institute of Science and Technology

  • Ryo Maezono

    • Information Science, Japan Advanced Institute of Science and Technology
    • Japan Advanced Institute of Science and Technology

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• A simpler twist averaging for the uniform electron gas designed for finite basis set calculations such as coupled cluster and full configuration interaction quantum Monte Carlo

  ORAL

  March 7, 2019, 10:24 AM – March 7, 2019, 10:36 AM

  Presenters

  • Tina Mihm

    • University of Iowa

  Authors

  • Tina Mihm

    • University of Iowa

  • Alexandra McIsaac

    • Chemistry, MIT
    • Massachusetts Institute of Technology

  • James Shepherd

    • University of Iowa
    • Chemistry, University of Iowa

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• A diffusion Monte Carlo study of point defect diffusion in rutile TiO₂ bulk

  ORAL

  March 7, 2019, 10:36 AM – March 7, 2019, 10:48 AM

  Presenters

  • Tom Ichibha

    • Information Science, Japan Advanced Institute of Science and Technology

  Authors

  • Tom Ichibha

    • Information Science, Japan Advanced Institute of Science and Technology

  • Anouar Benali

    • Argonne Leadership Computing Facility, Argonne National Laboratory
    • Argonne National Lab

  • Kenta Hongo

    • Research Center for Advanced Computing Infrastructure, Japan Advanced Institute of Science and Technology
    • Japan Advanced Institute of Science and Technology

  • Ryo Maezono

    • Information Science, Japan Advanced Institute of Science and Technology
    • Japan Advanced Institute of Science and Technology

  View abstract →