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Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology I

FOCUS · S19 · ID: 381638

Presentations

  • Accelerating Large-Scale Excited-State GW Calculations on Leadership Class HPC Systems

    Invited

    –

    Presenters

    • Mauro Del Ben

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

    Authors

    • Mauro Del Ben

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

    • Charlene Yang

      NERSC, Lawrence Berkeley National Laboratory

    • Zhenglu Li

      Department of Physics, University of California, Berkeley, UC Berkeley & Lawrence Berkeley National Laboratory, University of California at Berkeley, and Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, University of California, Berkeley, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of physics, University of California at Berkeley, Berkeley, California

    • Felipe Da Jornada

      Stanford University, Materials Science and Engineering, Stanford University, Department of Materials Science and Engineering, Stanford University, Stanford Univ, Department of Materials Science and Engineering, Stanford University, Stanford, California

    • Steven G Louie

      University of California, Berkeley, Department of Physics, University of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Laboratory, UC Berkeley & Lawrence Berkeley National Laboratory, University of California at Berkeley, and Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Department of physics, University of California at Berkeley, Berkeley, California

    • Jack Richard Deslippe

      Lawrence Berkeley National Laboratory, NERSC, Lawrence Berkeley National Laboratory

    View abstract →

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

    ORAL

    –

    Presenters

    • Markus Eisenbach

      National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab, Oak Ridge National Laboratory, Oak Ridge Nat. Lab

    Authors

    • Markus Eisenbach

      National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab, Oak Ridge National Laboratory, Oak Ridge Nat. Lab

    • Xianglin Liu

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Mariia Karabin

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Swarnava ghosh

      National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab

    • Yang Wang

      Carnegie Mellon University, Pittsburgh Supercomput Ctr, Pittsburgh Supercomputing Center, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University

    • Hanna Terletska

      Middle Tennessee State University, Department of Physics, Middle Tennessee State University

    • Wasim Mondal

      Middle Tennessee State University, Department of Physics, Middle Tennessee State University

    • Ka-Ming Tam

      Louisiana State University, Department of Physics, Louisiana State University, Louisina State University

    • Yi Zhang

      University of the Chinese Academy of Sciences

    • Liviu Chioncel

      University of Augsburg, Institute of Physics, University of Augsburg, Augsburg University

    View abstract →

  • Recently Added Features, Scaling and Performance of the Real-Space MultiGrid (RMG) Code on Exascale Architectures

    ORAL

    –

    Presenters

    • Emil Briggs

      Physics, North Carolina State University, North Carolina State University

    Authors

    • Emil Briggs

      Physics, North Carolina State University, North Carolina State University

    • Wenchang Lu

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

    • Jerry Bernholc

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

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  • QMCPACK’s Exascale Performance Portability Strategies

    ORAL

    –

    Presenters

    • Paul Kent

      Oak Ridge National Lab, Oak Ridge National Laboratory

    Authors

    • Paul Kent

      Oak Ridge National Lab, Oak Ridge National Laboratory

    • Peter Doak

      Oak Ridge National Lab

    • Mark Dewing

      Argonne National Laboratory

    • Ye Luo

      Argonne National Laboratory

    View abstract →

  • A Pseudo-BCS Wavefunction from Density Matrix Decomposition: Application in Auxiliary-Field Quantum Monte Carlo

    ORAL

    –

    Presenters

    • Zhi-Yu Xiao

      William & Mary

    Authors

    • Zhi-Yu Xiao

      William & Mary

    • Hao Shi

      Center for Computational Quantum Physics, Simons foundation, Flatiron institute

    • Shiwei Zhang

      Center for Computational Quantum Physics, Simons foundation, Flatiron institute, Center for Computational Quantum Physics, Flatiron Institute; William & Mary, Center of Computational Quantum Physics, Flatiron Institute, New York City, USA, Center for Computational Quantum Physics, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, Simons Foundation, Center for Computational Quantum Physics

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

    ORAL

    –

    Presenters

    • Victor Yu

      Duke University, USA

    Authors

    • Victor Yu

      Duke University, USA

    • Jonathan Moussa

      Virginia Tech, Molecular Sciences Software Institute, USA

    • Pavel Kus

      Institute of Mathematics of the Czech Academy of Sciences, Czech Republic

    • Andreas Marek

      Max Planck Computing and Data Facility, Germany

    • Peter Messmer

      NVIDIA Corporation

    • Mina Yoon

      Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, USA, Oak Ridge National Lab, CNMS, Oak Ridge National Lab

    • Hermann Lederer

      Max Planck Computing and Data Facility, Germany

    • Volker Blum

      Chemistry and Mechanical Engineering and Materials Science, Duke University, Duke University, Duke University, USA

    View abstract →

  • MERA++: An Implementation of the Multi-scale Entanglement Renormalization Ansatz

    ORAL

    –

    Presenters

    • Gonzalo Alvarez

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

    Authors

    • Gonzalo Alvarez

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

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  • Coupling interoperable software for quantum simulations of materials

    ORAL

    –

    Presenters

    • Marco Govoni

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

    Authors

    • Marco Govoni

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

    • He Ma

      Department of Chemistry, University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, University of Chicago

    • Nan Sheng

      Department of Chemistry, University of Chicago, Pritzker School of Molecular Engineering, University of Chicago

    • Sijia Dong

      Argonne National Laboratory, Materials Science Division, Argonne National Laboratory

    • Francois Gygi

      University of California Davis, University of California, Davis

    • Giulia Galli

      The University of Chicago, Pritzker School of Molecular Engineering, The University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, University of Chicago, Department of Chemistry, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory

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  • Implementation of spin-orbit coupling in the Real-space MultiGrid (RMG) code

    ORAL

    –

    Presenters

    • Wenchang Lu

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

    Authors

    • Wenchang Lu

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

    • Emil Briggs

      Physics, North Carolina State University, North Carolina State University

    • Jerry Bernholc

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

    • Anh Pham

      Center for Nanophase Materials Sciences, Oak Ridge National Lab, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab

    • Panchapakesan Ganesh

      Center for Nanophase Materials Sciences, Oak Ridge National Lab, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab

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

    ORAL

    –

    Presenters

    • Hao Xu

      Department of physics, College of William and Mary

    Authors

    • Hao Xu

      Department of physics, College of William and Mary

    • Mingpu Qin

      School of Physics and Astronomy, ShangHai JiaoTong university

    • Hao Shi

      Center for Computational Quantum Physics, Simons foundation, Flatiron institute

    • Yuan-Yao He

      Center for Computational Quantum Physics, Simons foundation, Center of Computational Quantum Physics, Flatiron Institute, New York City, USA, Simons Foundation

    • Ettore Vitali

      Department of physics, California State University Fresno, California State University, Fresno

    • Shiwei Zhang

      Center for Computational Quantum Physics, Simons foundation, Flatiron institute, Center for Computational Quantum Physics, Flatiron Institute; William & Mary, Center of Computational Quantum Physics, Flatiron Institute, New York City, USA, Center for Computational Quantum Physics, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, Simons Foundation, Center for Computational Quantum Physics

    View abstract →