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

Presentations

• Preparing for exascale: additive manufacturing process modeling at the fidelity of the microstructure

  Invited

  March 18, 2021, 3:00 PM – March 18, 2021, 3:36 PM

  Presenters

  • James Belak

    • Lawrence Livermore National Lab
    • Lawrence Livermore Natl Lab

  Authors

  • James Belak

    • Lawrence Livermore National Lab
    • Lawrence Livermore Natl Lab

  • Team CoPA

    • LLNL,LANL,ORNL,SNL,ANL,PPPL

  • Team EaxAM

    • LLNL,LANL,ORNL

  View abstract →

• A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales

  Invited

  March 18, 2021, 3:36 PM – March 18, 2021, 4:12 PM

  Presenters

  • Mitchell Wood

    • Sandia National Laboratories

  Authors

  • Mitchell Wood

    • Sandia National Laboratories

  • Aidan Thompson

    • Sandia National Laboratories

  • Steven James Plimpton

    • Sandia National Laboratories

  • Anders M. N. Niklasson

    • Los Alamos National Lab
    • Los Alamos National Laboratory, New Mexico, United States

  • Danny Perez

    • Los Alamos National Lab
    • Los Alamos National Laboratory

  View abstract →

• Accelerating Quantum Molecular Dynamics simulations with GPUs

  ORAL

  March 18, 2021, 4:12 PM – March 18, 2021, 4:24 PM

  Presenters

  • Jean-Luc Fattebert

    • Oak Ridge National Lab
    • Computational Science and Engineering Division, Oak Ridge National Lab

  Authors

  • Jean-Luc Fattebert

    • Oak Ridge National Lab
    • Computational Science and Engineering Division, Oak Ridge National Lab

  View abstract →

• Computational cost - accuracy comparison for machine learned interatomic models across hardware

  ORAL

  March 18, 2021, 4:24 PM – March 18, 2021, 4:36 PM

  Presenters

  • Sam Reeve

    • Oak Ridge National Lab

  Authors

  • Sam Reeve

    • Oak Ridge National Lab

  • Kashyap Ganesan

    • UC Davis

  • Saaketh Desai

    • Purdue University

  • James Belak

    • Lawrence Livermore National Lab
    • Lawrence Livermore Natl Lab

  View abstract →

• QTensor: Parallel Quantum Circuit Simulator

  ORAL

  March 18, 2021, 4:36 PM – March 18, 2021, 4:48 PM

  Presenters

  • Yuri Alexeev

    • Argonne National Laboratory

  Authors

  • Yuri Alexeev

    • Argonne National Laboratory

  • Danylo Lykov

    • Argonne National Laboratory
    • Northern Illinois University

  • Cameron Ibrahim

    • Argonne National Laboratory

  • Alexey Galda

    • University of Chicago
    • James Franck Institute, University of Chicago

  View abstract →

• Memory-function approach for electronic transport in disordered solids

  ORAL

  March 18, 2021, 4:48 PM – March 18, 2021, 5:00 PM

  Presenters

  • Maria Troppenz

    • Humboldt University of Berlin

  Authors

  • Maria Troppenz

    • Humboldt University of Berlin

  • Brett Green

    • Pennsylvania State University

  • Santiago Rigamonti

    • Humboldt Universität zu Berlin, 12489 Berlin, DE
    • Humboldt University of Berlin

  • Claudia Draxl

    • Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany
    • Humboldt Universität zu Berlin, 12489 Berlin, DE
    • Humboldt University of Berlin
    • Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany
    • Physics Department and IRIS Adlershof, Humboldt University of Berlin

  • Jorge Osvaldo Sofo

    • Pennsylvania State University

  View abstract →

• Scalable Frameworks for Reinforcement Learning for Control of Self-Assembling Materials and for Chemistry Design

  ORAL

  March 18, 2021, 5:00 PM – March 18, 2021, 5:12 PM

  Presenters

  • Paul Welch

    • Los Alamos National Laboratory

  Authors

  • Christine Sweeney

    • Los Alamos National Laboratory

  • Paul Welch

    • Los Alamos National Laboratory

  • Malachi Schram

    • Pacific Northwest National Laboratory

  • Logan Ward

    • Argonne National Laboratory

  View abstract →

• Gauge-covariant derivatives of the Berry curvature and orbital moment by Wannier interpolation

  ORAL

  March 18, 2021, 5:12 PM – March 18, 2021, 5:24 PM

  Presenters

  • Xiaoxiong Liu

    • Department of Physics, University of Zurich
    • Physics, University of Zurich

  Authors

  • Xiaoxiong Liu

    • Department of Physics, University of Zurich
    • Physics, University of Zurich

  • Miguel Ángel J. Herrera

    • Centro de Física de Materiales, Universidad del País Vasco

  • Stepan Tsirkin

    • Department of Physics, University of Zurich
    • Department of Physics, University of Zurich (Switzerland)
    • Univ of Zurich
    • Physics, University of Zurich

  • Ivo Souza

    • Centro de Física de Materiales, Universidad del País Vasco
    • Univ Pais Vasco
    • Universidad del País Vasco
    • CFM, Universidad del País Vasco

  View abstract →

• First-Principle Calculation of Charge Carrier Mobility in 3D and 2D Hybrid Perovskites

  ORAL

  March 18, 2021, 5:24 PM – March 18, 2021, 5:36 PM

  Presenters

  • xiaoliang zhang

    • University of Florida

  Authors

  • xiaoliang zhang

    • University of Florida

  • Andrew V Brooks

    • University of Florida
    • Physics, University of Florida

  • Xiaoguang Zhang

    • Department of Physics and the Quantum Theory Project, University of Florida
    • University of Florida
    • Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida
    • Department of Physics, University of Florida
    • Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, FL
    • Physics, University of Florida

  View abstract →

• Energy of many-particle quantum states

  ORAL

  March 18, 2021, 5:36 PM – March 18, 2021, 5:48 PM

  Presenters

  • Purnima Ghale

    • Cornell Laboratory for Accelerator-based Sciences and Education

  Authors

  • Purnima Ghale

    • Cornell Laboratory for Accelerator-based Sciences and Education

  • Harley T Johnson

    • University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana Champaign

  View abstract →