Petascale Science and Beyond: Applications and Opportunities for Materials, Chemical, and Bio Physics I

FOCUS · A34

Presentations

  • Stacking Interactions of B-DNA and Their Nonadditivities: A QMC Study

    ORAL

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    Presenters

    • Ken Qin

      Japan Adv Inst of Sci and Tech

    Authors

    • Ken Qin

      Japan Adv Inst of Sci and Tech

    • Ryo Maezono

      Japan Adv Inst of Sci and Tech, Japan Advanced Institute of Science and Technology, School of Information Science, Energy and Environment, Japan Adv Inst of Sci and Tech

    • Kenta Hongo

      Japan Adv Inst of Sci and Tech

    View abstract →

  • Calculating the force constant matrix via quantum Monte Carlo

    ORAL

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    Presenters

    • Yu Yang Liu

      TCM Group, Cavendish Laboratory, Univ of Cambridge

    Authors

    • Yu Yang Liu

      TCM Group, Cavendish Laboratory, Univ of Cambridge

    • Bartholomew Andrews

      Theory of Condensed Matter, University of Cambridge, TCM Group, Cavendish Laboratory, Univ of Cambridge

    • Gareth Conduit

      TCM Group, Cavendish Laboratory, Univ of Cambridge

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  • Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods

    ORAL

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    Presenters

    • Shiwei Zhang

      College of William and Mary, Physics, The College of William and Mary, Department of Physics, The College of William and Mary, Department of Physics, College of William and Mary, Physics, William & Mary Coll

    Authors

    • Mario Motta

      Division of Chemistry and Chemical Engineering, Caltech

    • David Ceperley

      Department of Physics, University of Illinois at Urbana-Champaign

    • Garnet Chan

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

    • John Gomez

      Department of Chemistry, Rice University

    • Emanuel Gull

      Univ of Michigan - Ann Arbor, Physics, Univ of Michigan - Ann Arbor, Physics, University Of Michigan, Univ of Michigan, Physics and Astronomy, University of Michigan, Physics, Univ of Michigan, University of Michigan, Department of Physics, University of Michigan, Physics, University of Michigan

    • Sheng Guo

      Division of Chemistry and Chemical Engineering, Caltech

    • Carlos Jiménez-Hoyos

      Department of Chemistry, Wesleyan University

    • Tran Lan

      Department of Chemistry, University of Michigan

    • Jia Li

      Physics, Univ of Michigan, Physics, Univ of Michigan - Ann Arbor, Department of Physics, University of Michigan

    • Fengjie Ma

      Department of Physics, Beijing Normal University

    • Andrew Millis

      Columbia Univ, Columbia University, Department of Physics, Columbia University and Center for Computational Quantum Physics, The Flatiron Institute, Department of Physics, Columbia University; Center for Computational Quantum Physics, The Flatiron Institute, Center for Computational Quantum Physics, The Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute, Department of Physics, Columbia University, Physics, Columbia Univ and Flatiron Institute Center for Computational Quantum Physics

    • Nikolai Prokof'ev

      University of Massachusetts, Department of Physics, University of Massachusetts

    • Ushnish Ray

      Division of Chemistry and Chemical Engineering, Caltech

    • Gustavo Scuseria

      Department of Chemistry, Rice University

    • Sandro Sorella

      SISSA, Physics, SISSA, SISSA-International School for Advanced Studies

    • Edwin Stoudenmire

      Center for Computational Quantum Physics, Flatiron Institute, University of California - Irvine, Department of Physics and Astronomy, University of California at Irvine

    • Qiming Sun

      Division of Chemistry and Chemical Engineering, Caltech

    • Igor Tupitsyn

      Department of Physics, University of Massachusetts

    • Steven White

      Physics, UC,Irvine, Physics and Astronomy, University of California, Irvine, Department of Physics and Astronomy, University of California, Irvine, Univ of California - Irvine, Department of Physics and Astronomy, University of California at Irvine

    • Dominika Zgid

      Univ of Michigan - Ann Arbor, Department of Chemistry, University of Michigan

    • Shiwei Zhang

      College of William and Mary, Physics, The College of William and Mary, Department of Physics, The College of William and Mary, Department of Physics, College of William and Mary, Physics, William & Mary Coll

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  • Diffusion Monte Carlo Re-evaluation of Bulk Aluminium with QMCPACK

    ORAL

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    Presenters

    • Adie Hanindriyo

      Energy and Environment, Japan Adv Inst of Sci and Tech

    Authors

    • Adie Hanindriyo

      Energy and Environment, Japan Adv Inst of Sci and Tech

    • Hyeondeok Shin

      Leadership Computing Facility, argonne national laboratory, Argonne National Laboratory, Leadership Computing Facility, Argonne National Laboratory

    • Anouar Benali

      Argonne Natl Lab, Leadership Computing Facility, argonne national laboratory, Argonne National Laboratory, Leadership Computing Facility, Argonne National Laboratory

    • Ryo Maezono

      Japan Adv Inst of Sci and Tech, Japan Advanced Institute of Science and Technology, School of Information Science, Energy and Environment, Japan Adv Inst of Sci and Tech

    View abstract →

  • Large-Scale GW Calculations on Pre-Exascale HPC Systems

    ORAL

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    Presenters

    • Mauro Del Ben

      Lawrence Berkeley National Labratory, Computational Research Division, Lawrence Berkeley National Laboratory

    Authors

    • Mauro Del Ben

      Lawrence Berkeley National Labratory, Computational Research Division, Lawrence Berkeley National Laboratory

    • Felipe H. da Jornada

      Department of Physics, UC Berkeley and Materials Sciences Division, Lawrence Berkeley National Lab, Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley

    • Andrew Canning

      Lawrence Berkeley National Labratory, Computational Research Division, Lawrence Berkeley National Laboratory

    • Nathan Wichmann

      Cray Inc.

    • Karthik Raman

      Intel Corporation

    • Ruchira Sasanka

      Intel Corporation

    • Chao Yang

      Lawrence Berkeley National Laboratory, Computational Research Division, Lawrence Berkeley National Laboratory

    • Steven Louie

      Physics, University of California, Berkeley, University of California, Berkeley, Physics, Univ of California - Berkeley, Univ of California - Berkeley, Physics, UC Berkeley, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, Physics Department, University of California Berkeley and Lawrence Berkeley National Lab, Department of physics, University of California - Berkeley, Lawrence Berkeley National Lab and University of California - Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley, UC Berkeley and Lawrence Berkeley National Lab, Physics, University of California - Berkeley

    • Jack Deslippe

      Lawrence Berkeley Natl Lab, Lawrence Berkeley National Laboratory, NERSC, Lawrence Berkeley National Laboratory

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  • Tuning the Polaronic Properties of Hybrid Organic-Inorganic Perovskites CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> by Mixing Cation

    ORAL

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    Presenters

    • Liujiang Zhou

      Los Alamos National Laboratory

    Authors

    • Liujiang Zhou

      Los Alamos National Laboratory

    • Amanda J. Neukirch

      Physics and Chemistry of Materials, Los Alamos National Laboratory, Los Alamos National Laboratory

    • Jacky Even

      INSA FOTON, INSA de Rennes, Université de Rennes 1, Fonctions Optiques pour les Technologies de l’Information (FOTON), Institut National des Sciences Appliquées (INSA) de Rennes, CNRS, UMR 6082

    • Claudine Katan

      Université de Rennes 1

    • Sergei Tretiak

      Los Alamos Natl Lab, Los Alamos National Lab, Los Alamos National Laboratory, Physics and Chemistry of Materials, Los Alamos National Laboratory

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  • HPC in Polymeric Materials: Unraveling the Morphologies of Miktoarm Star Terpolymers

    ORAL

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    Presenters

    • Monojoy Goswami

      Center for Nanophase Materials Sciences, Oak Ridge National Lab, Center for Nanophase Materials Science, Oak Ridge National Lab, Computational Sciences and Engineering Division, Oak Ridge National Lab

    Authors

    • Monojoy Goswami

      Center for Nanophase Materials Sciences, Oak Ridge National Lab, Center for Nanophase Materials Science, Oak Ridge National Lab, Computational Sciences and Engineering Division, Oak Ridge National Lab

    • Matthias Arras

      Neutron Scattering Division, Oak Ridge National Lab

    • Gregory Smith

      Neutron Scattering Division, Oak Ridge National Lab

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  • Creation of defects in nanograin tungsten

    ORAL

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    Presenters

    • Yang Zhang

      Material Science and Engineering, SUNY at Stony Brook

    Authors

    • Yang Zhang

      Material Science and Engineering, SUNY at Stony Brook

    • Jason Trelewicz

      Material Science and Engineering, SUNY at Stony Brook

    • Predrag Krstic

      IACS, SUNY at Stony Brook

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  • Three-Orbital Spin-Fermion Model for CuO<sub>2</sub> Planes

    ORAL

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    Presenters

    • Mostafa Hussein

      Department of Physics and Astronomy, University of Tennessee, Knoxville

    Authors

    • Mostafa Hussein

      Department of Physics and Astronomy, University of Tennessee, Knoxville

    • Christopher Bishop

      Department of Physics and Astronomy, University of Tennessee, Knoxville

    • Elbio Dagotto

      Univ. of Tennessee, Physics and Astronomy, University of Tennessee, Department of Physics and Astronomy, Univ of Tennessee, Knoxville, Department of Physics and Astronomy, University of Tennessee, University of Tennessee, University of Tennessee & Oak Ridge National Laboratory, Department of Physics and Astronomy, University of Tennessee, Knoxville

    • Adriana Moreo

      Univ. of Tennessee, Department of Physics and Astronomy, Univ of Tennessee, Knoxville, Univ of Tennessee and ORNL., University of Tennessee, Univ of Tennessee, Knoxville, Department of Physics and Astronomy, University of Tennessee, Knoxville

    View abstract →