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

Presentations

• OpenAtom: massively-parallel simulations for molecular and electronic dynamics

  ORAL

  March 4, 2019, 2:30 PM – March 4, 2019, 2:42 PM

  Presenters

  • Minjung Kim

    • Yale Univ

  Authors

  • Minjung Kim

    • Yale Univ

  • Subhasish Mandal

    • Rutgers University, New Brunswick
    • Rutgers University
    • Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Yale Univ

  • Eric Mikida

    • University of Illinois at Urbana-Champaign

  • Kavitha Chandrasekar

    • University of Illinois at Urbana-Champaign

  • Qi Li

    • University of Illinois at Urbana-Champaign

  • Eric Bohm

    • University of Illinois at Urbana-Champaign

  • Nikhil Jain

    • University of Illinois at Urbana-Champaign

  • Laxmikant Kale

    • University of Illinois at Urbana-Champaign

  • Glenn Martyna

    • Pimpernel Science, Software and Information Technology

  • Sohrab Ismail-Beigi

    • Yale Univ
    • Applied Physics, Yale University
    • Department of Applied Physics, Yale University, New Haven, CT 06520, USA

  View abstract →

• Automated Discovery of Chemical Mechanisms using Reactive Molecular Dynamics

  ORAL

  March 4, 2019, 2:42 PM – March 4, 2019, 2:54 PM

  Presenters

  • Ahmed Ismail

    • Chemical and Biomedical Engineering, West Virginia University

  Authors

  • James Koval

    • Chemical and Biomedical Engineering, West Virginia University

  • Ahmed Ismail

    • Chemical and Biomedical Engineering, West Virginia University

  View abstract →

• MOLECULAR DYNAMICS SIMULATIONS OF AN ENTIRE HIV VIRION

  ORAL

  March 4, 2019, 2:54 PM – March 4, 2019, 3:06 PM

  Presenters

  • Juan Perilla

    • Chemistry & biochemistry, University of Delaware

  Authors

  • Juan Perilla

    • Chemistry & biochemistry, University of Delaware

  • Tyler Reddy

    • Los Alamos National Laboratory

  View abstract →

• Co-design in molecular dynamics for exascale

  ORAL

  March 4, 2019, 3:06 PM – March 4, 2019, 3:18 PM

  Presenters

  • Sam Reeve

    • Lawrence Livermore Natl Lab

  Authors

  • Sam Reeve

    • Lawrence Livermore Natl Lab

  • James Belak

    • Lawrence Livermore Natl Lab

  View abstract →

• Extending the accuracy, size, and duration of atomistic simulations on exascale hardware

  ORAL

  March 4, 2019, 3:18 PM – March 4, 2019, 3:30 PM

  Presenters

  • Danny Perez

    • Los Alamos Nationl Lab
    • Los Alamos National Laboratory

  Authors

  • Danny Perez

    • Los Alamos Nationl Lab
    • Los Alamos National Laboratory

  • Arthur F. Voter

    • Los Alamos National Laboratory

  • Anders Niklasson

    • Los Alamos National Laboratory

  • Christian Negre

    • Los Alamos National Laboratory

  • Marc Cawkwell

    • Los Alamos National Laboratory

  • Blas Pedro Uberuaga

    • Materials Science and Technology Division, Los Alamos National Lab
    • Los Alamos National Lab
    • Los Alamos National Laboratory

  • Steven James Plimpton

    • Sandia National Laboratories

  • Aidan Thompson

    • Sandia National Labs
    • Sandia National Laboratories

  • Mitchell A Wood

    • Sandia National Laboratories

  • Mary Alice Cusentino

    • Sandia National Laboratories

  • Brian Wirth

    • University of Tennessee, Knoxville

  • Li Yang

    • University of Tennessee, Knoxville

  View abstract →

• Large-Scale Simulations of Protein Self-Assembly

  ORAL

  March 4, 2019, 3:30 PM – March 4, 2019, 3:42 PM

  Presenters

  • Jens Glaser

    • University of Michigan

  Authors

  • Jens Glaser

    • University of Michigan

  • Sharon Glotzer

    • Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, USA
    • University of Michigan
    • Chemical Engineering, University of Michigan
    • Chemical Engineering, University of Michigan - Ann Arbor

  View abstract →

• First-principles simulations of electronic excitations and real-time dynamics on high-performance super computers

  Invited

  March 4, 2019, 3:42 PM – March 4, 2019, 4:18 PM

  Presenters

  • Andre Schleife

    • University of Illinois at Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign
    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

  Authors

  • Andre Schleife

    • University of Illinois at Urbana-Champaign
    • Materials Science and Engineering, University of Illinois at Urbana-Champaign
    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

  View abstract →

• Massively-parallel time-dependent density functional theory calculations for optical near-field excitations in silicon

  ORAL

  March 4, 2019, 4:18 PM – March 4, 2019, 4:30 PM

  Presenters

  • Masashi Noda

    • Center for computational sciences, University of Tsukuba
    • Center for Computational Sciences, University of Tsukuba

  Authors

  • Masashi Noda

    • Center for computational sciences, University of Tsukuba
    • Center for Computational Sciences, University of Tsukuba

  • Kenji Iida

    • Department of Theoretical and Computational Molecular Science, Institute for Molecular Science

  • Maiku Yamaguchi

    • Graduate School of Engineering, The University of Tokyo

  • Kazuya Ishimura

    • Department of Theoretical and Computational Molecular Science, Institute for Molecular Science

  • Takashi Yatsui

    • Graduate School of Engineering, The University of Tokyo

  • Katsuyuki Nobusada

    • Institute for Molecular Science
    • Department of Theoretical and Computational Molecular Science, Institute for Molecular Science

  • Kazuhiro Yabana

    • Center for computational sciences, University of Tsukuba
    • Center for Computational Sciences, University of Tsukuba
    • University of Tsukuba

  View abstract →

• Combined Next-Generation Neutron Vibrational Spectroscopy and High-Accuracy Massively Parallel DFT Calculations Benchmark Electronic Descriptions of Complex Organic Molecular Systems

  ORAL

  March 4, 2019, 4:30 PM – March 4, 2019, 4:42 PM

  Presenters

  • Anup Pandey

    • Oak Ridge National Laboratory

  Authors

  • Anup Pandey

    • Oak Ridge National Laboratory

  • Ada Sedova

    • Oak Ridge National Laboratory

  • Luke Daemen

    • Oak Ridge National Laboratory

  • Yongqiang Cheng

    • Oak Ridge National Laboratory

  • Anibal J. Ramirez-Cuesta

    • Oak Ridge National Laboratory

  View abstract →

• ExaAM: Additive manufacturing process modeling at the fidelity of the microstructure

  ORAL

  March 4, 2019, 4:42 PM – March 4, 2019, 4:54 PM

  Presenters

  • James Belak

    • Lawrence Livermore Natl Lab

  Authors

  • James Belak

    • Lawrence Livermore Natl Lab

  • John turner

    • Oak Ridge National Laboratory

  View abstract →

• Cross-scale atomistic simulations of crystal plasticity

  ORAL

  March 4, 2019, 4:54 PM – March 4, 2019, 5:06 PM

  Presenters

  • Vasily Bulatov

    • Lawrence Livermore Natl Lab

  Authors

  • Vasily Bulatov

    • Lawrence Livermore Natl Lab

  View abstract →

• Beyond Petascale: HPC and Polymeric Materials Design

  ORAL

  March 4, 2019, 5:06 PM – March 4, 2019, 5:18 PM

  Presenters

  • Monojoy Goswami

    • Oak Ridge National Laboratory

  Authors

  • Monojoy Goswami

    • Oak Ridge National Laboratory

  View abstract →

• Towards Exascale Quantum Transport Calculations

  ORAL

  March 4, 2019, 5:18 PM – March 4, 2019, 5:30 PM

  Presenters

  • Wenchang Lu

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

  Authors

  • Wenchang Lu

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

  • Emil Briggs

    • North Carolina State University

  • Jerry Bernholc

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

  View abstract →