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

FOCUS · C22

Presentations

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

    ORAL

    –

    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 →

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

    ORAL

    –

    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

    –

    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

    –

    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

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

    ORAL

    –

    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

    –

    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 →

  • Towards Exascale Quantum Transport Calculations

    ORAL

    –

    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 →