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

Presentations

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

  Invited

  March 18, 2021, 11:30 AM – March 18, 2021, 12:06 PM

  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

  March 18, 2021, 12:06 PM – March 18, 2021, 12:18 PM

  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

  March 18, 2021, 12:18 PM – March 18, 2021, 12:30 PM

  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

  View abstract →

• QMCPACK’s Exascale Performance Portability Strategies

  ORAL

  March 18, 2021, 12:30 PM – March 18, 2021, 12:42 PM

  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

  March 18, 2021, 12:42 PM – March 18, 2021, 12:54 PM

  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

  View abstract →

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

  ORAL

  March 18, 2021, 12:54 PM – March 18, 2021, 1:06 PM

  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 →

• Discrete discontinuous basis projection (DDBP) method for large-scale electronic structure calculations.

  ORAL

  March 18, 2021, 1:06 PM – March 18, 2021, 1:18 PM

  Presenters

  • Qimen Xu

    • Georgia Inst of Tech
    • Georgia Institute of Technology

  Authors

  • Qimen Xu

    • Georgia Inst of Tech
    • Georgia Institute of Technology

  • Phanish Suryanarayana

    • Georgia Inst of Tech
    • Georgia Institute of Technology

  • John Pask

    • Lawrence Livermore Natl Lab

  View abstract →

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

  ORAL

  March 18, 2021, 1:18 PM – March 18, 2021, 1:30 PM

  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

  View abstract →

• Matrix Product States in the Continuum and Cold Atomic Gases

  ORAL

  March 18, 2021, 1:30 PM – March 18, 2021, 1:42 PM

  Presenters

  • Clayton Peacock

    • New York Univ NYU

  Authors

  • Clayton Peacock

    • New York Univ NYU

  • Aleksandar Ljepoja

    • University Of Cincinnati
    • University of Cincinnati

  • Carlos J Bolech

    • University Of Cincinnati
    • University of Cincinnati

  View abstract →

• Overcoming the noncausality problem in nonlocal extensions of dynamical mean-field theory

  ORAL

  March 18, 2021, 1:42 PM – March 18, 2021, 1:54 PM

  Presenters

  • Steffen Backes

    • Ecole Polytechnique

  Authors

  • Steffen Backes

    • Ecole Polytechnique

  • Jae-Hoon Sim

    • Ecole Polytechnique

  • Silke Biermann

    • Ecole Polytechnique

  View abstract →

• Coupling interoperable software for quantum simulations of materials

  ORAL

  March 18, 2021, 1:54 PM – March 18, 2021, 2:06 PM

  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

  View abstract →

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

  ORAL

  March 18, 2021, 2:06 PM – March 18, 2021, 2:18 PM

  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

  View abstract →

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

  ORAL

  March 18, 2021, 2:18 PM – March 18, 2021, 2:30 PM

  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 →