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

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• 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 →