Emerging Trends in Molecular Dynamics Simulations and Data Analytics II

Presentations

• Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

  Invited

  March 6, 2019, 11:15 AM – March 6, 2019, 11:51 AM

  Presenters

  • Yang Sun

    • Ames Laboratory

  Authors

  • Yang Sun

    • Ames Laboratory

  • Feng Zhang

    • Ames Laboratory

  • Huajing Song

    • Ames Laboratory

  • Mikhail Mendelev

    • Ames Laboratory

  • Alex Travesset

    • Iowa State University
    • Department of Physics and Astronomy, Iowa State University

  • Cai-Zhuang Wang

    • Ames Laboratory
    • Physics, Iowa State University

  • Kai-Ming Ho

    • Ames Laboratory
    • Iowa State University
    • Physics, Iowa State University

  View abstract →

• TBD

  Invited

  March 6, 2019, 11:51 AM – March 6, 2019, 12:27 PM

  Presenters

  • Klaus-Robert Müller

    • Machine Learning Group, Technische Universität Berlin
    • Technical University of Berlin
    • Machine Learning/Intelligent Data Analysis, Technische Universität Berlin

  Authors

  • Klaus-Robert Müller

    • Machine Learning Group, Technische Universität Berlin
    • Technical University of Berlin
    • Machine Learning/Intelligent Data Analysis, Technische Universität Berlin

  View abstract →

• Cavitation in Water Induced by a SnO₂ Nanoparticle and a Strong Electric Field

  ORAL

  March 6, 2019, 12:27 PM – March 6, 2019, 12:39 PM

  Presenters

  • Shane Jackson

    • Physics, University of Southern California

  Authors

  • Shane Jackson

    • Physics, University of Southern California

  • Aiichiro Nakano

    • University of Southern California
    • Physics, University of Southern California
    • Physics & Astronomy, University of Southern California

  • Priya Vashishta

    • University of Southern California
    • Physics, University of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California
    • Physics & Astronomy, University of Southern California

  • Rajiv Kalia

    • University of Southern California
    • Physics, University of Southern California
    • Physics & Astronomy, University of Southern California

  View abstract →

• Interaction Potential for Faceted Nanoparticles.

  ORAL

  March 6, 2019, 12:39 PM – March 6, 2019, 12:51 PM

  Presenters

  • Brian Lee

    • Duke University

  Authors

  • Brian Lee

    • Duke University

  • Gaurav Arya

    • Duke University

  View abstract →

• Atomic Structure of Supported Metal Nano Clusters on MoS₂ Monolayer Using Deep Potentials

  ORAL

  March 6, 2019, 12:51 PM – March 6, 2019, 1:03 PM

  Presenters

  • Wissam Saidi

    • Mechanical Engineering and Materials Science, University of Pittsburgh
    • University of Pittsburgh
    • Mechanical Engineering & Materials Science, University of Pittsburgh

  Authors

  • Wissam Saidi

    • Mechanical Engineering and Materials Science, University of Pittsburgh
    • University of Pittsburgh
    • Mechanical Engineering & Materials Science, University of Pittsburgh

  • Yongliang Shi

    • University of Science and Technology of China

  • Linfeng Zhang

    • Princeton University

  • Han Wang

    • Institute and Applied Physics and Computational Mathematics

  • Weinan E

    • Princeton University

  • Jin Zhao

    • University of Science and Technology of China

  View abstract →

• Large-Scale Atomistic Simulations of Materials using SNAP Potentials

  ORAL

  March 6, 2019, 1:03 PM – March 6, 2019, 1:15 PM

  Presenters

  • Mary Alice Cusentino

    • Sandia National Laboratories

  Authors

  • Aidan Thompson

    • Sandia National Labs
    • Sandia National Laboratories

  • Mitchell A Wood

    • Sandia National Laboratories

  • Mary Alice Cusentino

    • Sandia National Laboratories

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• A mean-field algorithm with decoherence and detailed balance for nonadiabatic molecular dynamics

  ORAL

  March 6, 2019, 1:15 PM – March 6, 2019, 1:27 PM

  Presenters

  • Jun Kang

    • Lawrence Berkeley National Laboratory

  Authors

  • Jun Kang

    • Lawrence Berkeley National Laboratory

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory
    • Materials Sciences Division, Lawrence Berkeley National Laboratory

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• Multi-Resolution Simulations using the Integral Equation Coarse-Graining Method

  ORAL

  March 6, 2019, 1:27 PM – March 6, 2019, 1:39 PM

  Presenters

  • Mohammadhasan Dinpajooh

    • University of Oregon

  Authors

  • Mohammadhasan Dinpajooh

    • University of Oregon

  • Marina Giuseppina Guenza

    • University of Oregon

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• Development of a universal Electron Force Field

  ORAL

  March 6, 2019, 1:39 PM – March 6, 2019, 1:51 PM

  Presenters

  • Isidro Losada López

    • Condensed Matter Physics, Autonomous University of Madrid

  Authors

  • Isidro Losada López

    • Condensed Matter Physics, Autonomous University of Madrid

  • Michelle Fritz

    • Slalom, Philadelphia

  • Paula Mori-Sanchez

    • Chemistry, Autonomous University of Madrid

  • Marivi Fernandez Serra

    • Stony Brook University
    • Department of Physics and Astronomy, Institute for Advance Computational Science, Stony Brook University
    • Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University
    • Department of Physics and Astronomy, Stony Brook Univerysity, U.S.A.

  • Jose M Soler

    • Departamento de Física de la Materia Condensada, Univ. Autónoma de Madrid
    • Condensed Matter Physics, Autonomous University of Madrid

  View abstract →

• Modeling of La³⁺ doping segregation in nanocrystalline yttria-stabilized zirconia using a combintaion of atomistic MD, Monte Carlo and Nudged Elatic Band calculations

  ORAL

  March 6, 2019, 1:51 PM – March 6, 2019, 2:03 PM

  Presenters

  • Roland Faller

    • University of California, Davis

  Authors

  • Shenli Zhang

    • University of California, Davis

  • Roland Faller

    • University of California, Davis

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• Ultrafast detonation of hydrazoic acid: a case study of the ChIMES model

  ORAL

  March 6, 2019, 2:03 PM – March 6, 2019, 2:15 PM

  Presenters

  • Huy Pham

    • Lawrence Livermore Natl Lab

  Authors

  • Huy Pham

    • Lawrence Livermore Natl Lab

  • Nir Goldman

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore Natl Lab
    • Materials Science Division, Lawrence Livermore National Laboratory

  • Laurence Fried

    • Lawrence Livermore Natl Lab

  View abstract →