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, 4:00 PM – March 18, 2021, 4:36 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

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

  Invited

  March 18, 2021, 4:36 PM – March 18, 2021, 5:12 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

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• Accelerating Quantum Molecular Dynamics simulations with GPUs

  ORAL

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

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

  ORAL

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

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• QTensor: Parallel Quantum Circuit Simulator

  ORAL

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

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• Memory-function approach for electronic transport in disordered solids

  ORAL

  March 18, 2021, 5:48 PM – March 18, 2021, 6:00 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

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

  ORAL

  March 18, 2021, 6:00 PM – March 18, 2021, 6:12 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

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

  ORAL

  March 18, 2021, 6:12 PM – March 18, 2021, 6:24 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

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

  ORAL

  March 18, 2021, 6:24 PM – March 18, 2021, 6:36 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

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• Energy of many-particle quantum states

  ORAL

  March 18, 2021, 6:36 PM – March 18, 2021, 6:48 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 →