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

FOCUS · F40 · ID: 353647

Presentations

  • Towards first-principles design of quantum devices

    ORAL

    –

    Presenters

    • Jacek Jakowski

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

    Authors

    • Jacek Jakowski

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

    • Jerry Bernholc

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

    • Mina Yoon

      Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A., Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, CNMS, Oak Ridge National Lab, Oak Ridge National Lab

    • David Lingerfelt

      Oak Ridge National Laboratory, Oak Ridge National Lab

    • Wenchang Lu

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

    • Emil Briggs

      North Carolina State University

    View abstract →

  • GPU-Acceleration of the ELPA2 Distributed Eigensolver for Applications in Electronic Structure Theory

    ORAL

    –

    Presenters

    • Victor Yu

      Duke University, Department of Mechanical Engineering and Materials Science, Duke University

    Authors

    • Victor Yu

      Duke University, Department of Mechanical Engineering and Materials Science, Duke University

    • Jonathan Moussa

      Molecular Sciences Software Institute, The Molecular Sciences Software Institute

    • Volker Blum

      Department of Mechanical Engineering and Materials Science, Duke University, Duke University, Mechanical Engineering and Material Sciences; Chemistry, Duke University

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  • Driving exascale computational science with AiiDA

    ORAL

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    Presenters

    • Sebastiaan Huber

      Ecole Polytechnique Federale de Lausanne

    Authors

    • Sebastiaan Huber

      Ecole Polytechnique Federale de Lausanne

    • Giovanni Pizzi

      École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne

    • Nicola Marzari

      École Polytechnique Fédérale de Lausanne, THEOS, Ecole Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne

    View abstract →

  • DMFTwDFT: A free-license DMFT package interfaced with various DFT implementations

    ORAL

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    Presenters

    • Hyowon Park

      Physics, University of Illinois-Chicago, Argonne Natl Lab, Univ of Illinois - Chicago

    Authors

    • Hyowon Park

      Physics, University of Illinois-Chicago, Argonne Natl Lab, Univ of Illinois - Chicago

    • Vijay Singh

      Univ of Illinois - Chicago, Department of Physics, University of Illinois at Chicago Chicago, Illinois, 60607, USA

    • Uthpala Herath

      Physics and Astronomy, West Virginia University, West Virginia University, Department of Physics, West Virginia University, Morgantown, WV 26506, USA

    • Benny Wah

      Univ of Illinois - Chicago, Department of Physics, University of Illinois at Chicago Chicago, Illinois, 60607, USA

    • Xingyu Liao

      Univ of Illinois - Chicago

    • Aldo H Romero

      West Virginia Univ, Physics and Astronomy, West Virginia University, West Virginia University, Department of Physics, West Virginia University, Morgantown, WV 26506, USA

    View abstract →

  • From LSMS to MuST: Large scale first principles materials calculations at the exascale

    ORAL

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    Presenters

    • Markus Eisenbach

      Oak Ridge National Lab, Oak Ridge National Laboratory

    Authors

    • Markus Eisenbach

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Xianglin Liu

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Khorgolkhuu Odbadrakh

      University of Tennessee Knoxville, University of Tennessee

    • Yang Wang

      CARNEGIE MELLON UNIVERSITY, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University, Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh Super Computing, Carnegie Mellon Univ

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  • Mixed precision sampling of quantum states of matter

    ORAL

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    Presenters

    • Thomas Maier

      Computational Sciences and Engineering Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, Oak Ridge National Lab, Center for Nanophase Materials Sciences,Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6164, USA and Computational Sciences and Engineering Division, Oak Ridge Nat, Computational Sciences and Engineering Division, Oak Ridge National Laboratory

    Authors

    • Thomas Maier

      Computational Sciences and Engineering Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, Oak Ridge National Lab, Center for Nanophase Materials Sciences,Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6164, USA and Computational Sciences and Engineering Division, Oak Ridge Nat, Computational Sciences and Engineering Division, Oak Ridge National Laboratory

    • Giovanni Balduzzi

      ETH Zürich

    • Urs R Haehner

      ETH Zürich

    • Ying Wai Li

      Los Alamos National Laboratory

    • Arghya Chatterjee

      Oak Ridge National Laboratory

    • Ed D'Azevedo

      Oak Ridge National Laboratory

    View abstract →

  • Comparison of systematically improvable DMC and AFQMC for condensed matter

    ORAL

    –

    Presenters

    • Anouar Benali

      Computational Science Division, Argonne National Laboratory, Argonne Natl Lab

    Authors

    • Anouar Benali

      Computational Science Division, Argonne National Laboratory, Argonne Natl Lab

    • Fionn Malone

      Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab

    • Miguel A Morales

      Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab

    • Luke Shulenburger

      Sandia National Laboratories

    View abstract →

  • Auxiliary-Field Quantum Monte Carlo Applied to Correlated Materials

    ORAL

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    Presenters

    • Fionn Malone

      Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab

    Authors

    • Fionn Malone

      Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab

    • Joonho Lee

      University of California, Berkeley, Department of Chemistry, Columbia University, Chemistry, Columbia University

    • Shuai Zhang

      Laboratory for Laser Energetics, University of Rochester, University of Rochester, Lawrence Livermore Natl Lab

    • Miguel A Morales

      Lawrence Livermore National Laboratory, Lawrence Livermore Natl Lab

    View abstract →

  • Magnetic and charge orders in the ground state of the 2D repulsive Hubbard model

    ORAL

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    Presenters

    • Hao Xu

      William & Mary College

    Authors

    • Hao Xu

      William & Mary College

    • Mingpu Qin

      School of Physics and Astronomy, Shanghai jiao tong University

    • Hao Shi

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

    • Yuan-Yao He

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

    • 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 →