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Building the bridge to exascale: applications and opportunities for materials, chemistry, and biology II

FOCUS · B40 · ID: 353616

Presentations

  • Accelerating Large-Scale GW Calculations on Hybrid GPU-CPU Systems

    Invited

    –

    Presenters

    • Mauro Del Ben

      Lawrence Berkeley National Laboratory

    Authors

    • Mauro Del Ben

      Lawrence Berkeley National Laboratory

    • Charlene Yang

      Lawrence Berkeley National Laboratory, National Energy Research Scientific Computing (NERSC)

    • Steven Louie

      University of California at Berkeley, and Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, C, University of California, Berkeley, Department of Physics, University of California, Berkeley, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of Physics, University of California at Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, UC Berkeley, Physics, Unviersyt of Calfornia, Berkeley, Physics, University of California, Berkeley, Physics, University of California, Berkeley and Lawrence Berkeley National Lab

    • Jack Richard Deslippe

      Lawrence Berkeley National Laboratory, National Energy Research Scientific Computing (NERSC)

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  • Simulating realistic features of chemical and materials systems with massively parallel many-body perturbation theory calculations

    ORAL

    –

    Presenters

    • Derek Vigil-Fowler

      National Renewable Energy Laboratory

    Authors

    • Derek Vigil-Fowler

      National Renewable Energy Laboratory

    • Jacob Clary

      Department of Chemical and Biological Engineering, University of Colorado, Boulder

    • Charles Musgrave

      Department of Chemical and Biological Engineering, University of Colorado, Boulder

    • Aaron M Holder

      National Renewable Energy Laboratory

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  • NWChemEx – Computational Chemistry for the Exascale Era

    ORAL

    –

    Presenters

    • Hubertus van Dam

      Condensed Matter Physics and Materials Science, Brookhaven National Laboratory

    Authors

    • Hubertus van Dam

      Condensed Matter Physics and Materials Science, Brookhaven National Laboratory

    • Edoardo Apra

      Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory

    • Raymond Bair

      Computational Science, Argonne National Laboratory

    • Jeffery S Boschen

      Chemistry, Iowa State University

    • Eric J. Bylaska

      Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory

    • Wibe A De Jong

      Computational Research Division, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Computational Chemistry, Materials and Climate Group, Lawrence Berkeley National Laboratory

    • Thomas H Dunning

      Advanced Computing, Math & Data, Pacific Northwest National Laboratory

    • Niranjan Govind

      Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory

    • Robert J Harrison

      Institute for Advance Computational Science, Stony Brook University

    • Kristopher Keipert

      Nvidia

    • Karol Kowalski

      PNNL, Pacific Northwest National Laboratory, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory

    • Sriram Krishnamoorthy

      High Performance Computing, Pacific Northwest National Laboratory

    • Suraj Kumar

      High Performance Computing, Pacific Northwest National Laboratory

    • Erdal Mutlu

      High Performance Computing, Pacific Northwest National Laboratory

    • Bruce Palmer

      High Performance Computing, Pacific Northwest National Laboratory

    • Ajay Panyala

      High Performance Computing, Pacific Northwest National Laboratory

    • Bo Peng

      Computational Engineering, Pacific Northwest National Laboratory

    • Ryan M Richard

      Chemical & Biological Sciences, Ames Laboratory

    • T P Straatsma

      Oak Ridge National Laboratory

    • Edward F Valeev

      Department of Chemistry, Virginia Tech

    • Marat Valiev

      Biosystems Dynamics & Simulation, Pacific Northwest National Laboratory

    • David B Williams-Young

      Scalable Solvers Group, Lawrence Berkeley National Laboratory

    • Chao Yang

      Scalable Solvers Group, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

    • Theresa L Windus

      Chemistry, Iowa State University

    View abstract →

  • Large-scale many-body perturbation theory calculations on leadership class facilities

    ORAL

    –

    Presenters

    • Marco Govoni

      Materials Science Division, Argonne National Laboratory, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Argonne National Laboratory, Argonne National Lab, Argonne Natl Lab

    Authors

    • Marco Govoni

      Materials Science Division, Argonne National Laboratory, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Argonne National Laboratory, Argonne National Lab, Argonne Natl Lab

    • He Ma

      Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA, University of Chicago, Chemistry, University of Chicago

    • Francois Gygi

      University of California, Davis, University of California Davis, University of Chicago

    • Giulia Galli

      University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA, University of Chicago and Argonne National Laboratory, Pritzker School of Molecular Engineering, The University of Chicago

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  • Electronic density and atomic forces in solids by plane-wave auxiliary-field quantum Monte Carlo

    ORAL

    –

    Presenters

    • Siyuan Chen

      Department of Physics, College of William & Mary

    Authors

    • Siyuan Chen

      Department of Physics, College of William & Mary

    • Mario Motta

      Almaden Research Center, IBM, IBM, Division of Chemistry and Chemical Engineering, California Institute of Technology, IBM Almaden Research Center

    • Fengjie Ma

      Department of Physics, Beijing Normal University

    • Shiwei Zhang

      Center for Computational Quantum Physics, Flatiron Institute, Flatiron Institute, Center for Computational Quantum Physics (CCQ), Flatiron Institute, Center for Computational Quantum Physics, Simons foundation, CCQ, Flatiron Institute, Simons Foundation

    View abstract →

  • A pseudo-BCS wavefunction from density matrix decomposition - application in auxilary-field quantum Monte Carlo

    ORAL

    –

    Presenters

    • Zhi-Yu Xiao

      Department of Physics, College of William & Mary

    Authors

    • Zhi-Yu Xiao

      Department of Physics, College of William & Mary

    • Hao Shi

      Center for Computational Quantum Physics, Simons foundation, Simons Foundation, CCQ, Flatiron Institute, Simons Foundation

    • Shiwei Zhang

      Center for Computational Quantum Physics, Flatiron Institute, Flatiron Institute, Center for Computational Quantum Physics (CCQ), Flatiron Institute, Center for Computational Quantum Physics, Simons foundation, CCQ, Flatiron Institute, Simons Foundation

    View abstract →

  • Electronic band gaps from Quantum Monte Carlo methods

    ORAL

    –

    Presenters

    • Yubo Yang

      University of Illinois at Urbana-Champaign

    Authors

    • Yubo Yang

      University of Illinois at Urbana-Champaign

    • Vitaly Gorelov

      Universit{\'e} Paris-Saclay

    • CARLO PIERLEONI

      University of L’Aquila

    • David Ceperley

      University of Illinois at Urbana-Champaign

    • Markus Holzmann

      Univ. Grenoble Alpes

    View abstract →

  • RuCl<sub>3</sub> electronic structure by quantum Monte Carlo

    ORAL

    –

    Presenters

    • Abdulgani Annaberdiyev

      North Carolina State University

    Authors

    • Abdulgani Annaberdiyev

      North Carolina State University

    • Cody Melton

      Sandia National Laboratories

    • Raymond C Clay

      Sandia National Laboratories

    • Luke Shulenburger

      Sandia National Laboratories

    • Guangming Wang

      North Carolina State University

    • Lubos Mitas

      North Carolina State University

    View abstract →

  • Heavy-atom systems in quantum Monte Carlo: pseudopotentials and beyond

    ORAL

    –

    Presenters

    • Guangming Wang

      North Carolina State University

    Authors

    • Guangming Wang

      North Carolina State University

    • Abdulgani Annaberdiyev

      North Carolina State University

    • Cody Melton

      Sandia National Laboratories

    • Michael Bennett

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Luke Shulenburger

      Sandia National Laboratories

    • Lubos Mitas

      North Carolina State University

    View abstract →