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

FOCUS · M48 · ID: 47549

Presentations

  • ORAL · Invited

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    Publication: Shih, Yu-hsuan, Garrett Wright, Joakim And'en, Johannes Blaschke and Alex H. Barnett. "cuFINUFFT: a load-balanced GPU library for general-purpose nonuniform FFTs." 2021 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) (2021): 688-697.

    Kommera, Pranay Reddy, Vinay Ramakrishnaiah, Christine Sweeney, Jeffrey Donatelli, and Petrus H. Zwart. GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering. J. Appl. Cryst. (2021). 54, 1179–1188.

    Chang, Hsing-Yin, Elliott Slaughter, Seema Mirchandaney, Jeffrey Donatelli, and Chun Hong Yoon. Scaling and Acceleration of Three-Dimensional Structure Determination for Single-Particle Imaging Experiments with SpiniFEL. The 4th Annual
    Parallel Applications Workshop, Alternatives To MPI+X. November 2021.

    Presenters

    • Christine Sweeney

      • Los Alamos National Laboratory

    Authors

    • Christine Sweeney

      • Los Alamos National Laboratory

    • Christine Sweeney

      • Los Alamos National Laboratory

    • Johannes Blaschke

      • Lawrence Berkeley National Laboratory

    • Hsing-Yin Chang

      • SLAC National Accelerator Laboratory

    • Jeffrey Donatelli

      • Lawrence Berkeley National Laboratory

    • Antoine Dujardin

      • SLAC National Accelerator Laboratory

    • Seema Mirchandaney

      • SLAC National Accelerator Laboratory

    • Ariana Peck

      • SLAC National Accelerator Laboratory

    • Amedeo Perazzo

      • SLAC National Accelerator Laboratory

    • Vinay Ramakrishnaiah

      • Los Alamos National Laboratory

    • Elliott Slaughter

      • SLAC National Accelerator Laboratory

    • Monarin Uervirojnangkoorn

      • SLAC National Accelerator Laboratory

    • Chun Hong Yoon

      • SLAC National Accelerator Laboratory

    • Petrus H Zwart

      • Lawrence Berkeley National Laboratory

    View abstract →

  • ORAL

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    Publication: Shepard, C., R. Zhou, D.C. Yost, Y. Yao, and Y. Kanai, Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation. The Journal of Chemical Physics, 155, 10 (2021).

    Presenters

    • Chris C Shepard

      • University of North Carolina at Chapel Hill

    Authors

    • Chris C Shepard

      • University of North Carolina at Chapel Hill

    • Ruiyi Zhou

      • UNC Chapel Hill
      • University of North Carolina at Chapel Hill

    • Dillon C Yost

      • Massachusetts Institute of Technology MIT

    • Yi Yao

      • Duke University

    • Yosuke Kanai

      • UNC Chapel Hill
      • University of North Carolina at Chapel Hill

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  • ORAL

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    Publication: X. Andrade, C. D. Pemmaraju, A. Kartsev, J. Xiao, A. Lindenberg, S. Rajpurohit, L. Z. Tan, T. Ogitsu, A. A. Correa, J. Chem. Theo. Comput., in press, 2021. Preprint: https://arxiv.org/abs/2106.03872

    Presenters

    • Xavier Andrade

      • Lawrence Livermore Natl Lab

    Authors

    • Xavier Andrade

      • Lawrence Livermore Natl Lab

    • Tadashi Ogitsu

      • Lawrence Livermore Natl Lab

    • Das Pemmaraju

      • SLAC National Accelerator Laboratory
      • SLAC Natl Accelerator Lab

    • Alfredo A Correa

      • Lawrence Livermore Natl Lab

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  • ORAL

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    Publication: MDSuite: A post-processing engine for particle simulations. (Planned paper)

    Presenters

    • Samuel J Tovey

      • University of Stuttgart

    Authors

    • Samuel J Tovey

      • University of Stuttgart

    • Christian L Holm

      • University of Stuttgart

    • Fabian Zills

      • University of Stuttgart

    • Francisco Torres-Herrador

      • von Karman Institute for Fluid Dynamics, Rhode-St-Genese, Belgium

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  • ORAL

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    Publication: [4] F. Meirinhos, M. Kajan, J. Kroha, and T. Bode, Adaptive Numerical Solution of Kadanoff-Baym Equations, arXiv 2110.04793

    Presenters

    • Tim Bode

      • Deutsches Zentrum für Luft- und Raumfahrt (DLR)

    Authors

    • Tim Bode

      • Deutsches Zentrum für Luft- und Raumfahrt (DLR)

    • Francisco Meirinhos

      • Universität Bonn
      • University of Bonn

    • Michael Kajan

      • Physikalisches Institut & Bethe Center for Theoretical Physics, Universität Bonn, Germany
      • University of Bonn

    • Johann Kroha

      • Univ Bonn
      • Universität Bonn
      • Physikalisches Institut & Bethe Center for Theoretical Physics, Universität Bonn, Germany

    View abstract →

  • ORAL

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    Publication: DQC code is available at https://github.com/diffqc/dqc/
    Kasim & Vinko, Phys. Rev. Lett. 127, 126403 (2021).
    Kasim & Vinko, arXiv:2010.01921 (2020).
    Kasim, arXiv:2011.04366 (2020).

    Presenters

    • Sam M Vinko

      • University of Oxford

    Authors

    • Sam M Vinko

      • University of Oxford

    • Sam Azadi

      • University of Oxford

    • Muhammad F Kasim

      • Machine Discovery Ltd

    View abstract →

  • ORAL

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    Publication: Intended publications- Electronic Excitations from GW-BSE in Large Molecular System via hybrid embeddings

    Presenters

    • Vivek Sundaram

      • Eindhoven University of Technology

    Authors

    • Vivek Sundaram

      • Eindhoven University of Technology

    • Ruben Gerritsen

      • Eindhoven University of Technology

    • Bjoern Baumeier

      • Eindhoven University of Technology

    View abstract →