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

Presentations

• Towards Exascale Electronic Structure and Quantum Transport Calculations

  Invited

  March 3, 2020, 8:00 AM – March 3, 2020, 8:36 AM

  Presenters

  • Jerry Bernholc

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

  Authors

  • Jerry Bernholc

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

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• Towards first-principles design of quantum devices

  ORAL

  March 3, 2020, 8:36 AM – March 3, 2020, 8:48 AM

  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

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

  ORAL

  March 3, 2020, 8:48 AM – March 3, 2020, 9:00 AM

  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

  March 3, 2020, 9:00 AM – March 3, 2020, 9:12 AM

  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

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

  ORAL

  March 3, 2020, 9:12 AM – March 3, 2020, 9:24 AM

  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

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• Scaling and Performance of Real-Space Electronic Structure Calculations on Exascale Architectures

  ORAL

  March 3, 2020, 9:24 AM – March 3, 2020, 9:36 AM

  Presenters

  • Emil Briggs

    • North Carolina State University

  Authors

  • Emil Briggs

    • North Carolina State University

  • Wenchang Lu

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

  • Jerry Bernholc

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

  View abstract →

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

  ORAL

  March 3, 2020, 9:36 AM – March 3, 2020, 9:48 AM

  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

  March 3, 2020, 9:48 AM – March 3, 2020, 10:00 AM

  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

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• Towards finite-temperature tensor network simulations of the two-dimensional Hubbard model

  ORAL

  March 3, 2020, 10:00 AM – March 3, 2020, 10:12 AM

  Presenters

  • Alexander Wietek

    • Center for Computational Quantum Physics, Flatiron Institute

  Authors

  • Alexander Wietek

    • Center for Computational Quantum Physics, Flatiron Institute

  • Miles Stoudenmire

    • Flatiron Institute
    • Simons Foundation
    • Center for Computational Quantum Physics, Flatiron Institute

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• Comparison of systematically improvable DMC and AFQMC for condensed matter

  ORAL

  March 3, 2020, 10:12 AM – March 3, 2020, 10:24 AM

  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

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• Quantum Monte Carlo with orbital optimization applied on solids

  ORAL

  March 3, 2020, 10:24 AM – March 3, 2020, 10:36 AM

  Presenters

  • Ye Luo

    • Argonne Natl Lab

  Authors

  • Ye Luo

    • Argonne Natl Lab

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• Auxiliary-Field Quantum Monte Carlo Applied to Correlated Materials

  ORAL

  March 3, 2020, 10:36 AM – March 3, 2020, 10:48 AM

  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

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

  ORAL

  March 3, 2020, 10:48 AM – March 3, 2020, 11:00 AM

  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 →