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

FOCUS · M48 · ID: 47549

Presentations

  • High-Performance Single-Particle Imaging Reconstruction on Pre-Exascale Computing Platforms

    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.<br><br>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.<br><br>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<br>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 →

  • Scalable Solutions for Training Machine Learned Interatomic Potentials

    ORAL

    –

    Presenters

    • Mitchell A Wood

      Sandia National Laboratories

    Authors

    • Mitchell A Wood

      Sandia National Laboratories

    • Charles A Sievers

      University of California, Davis

    • Danny Perez

      Los Alamos Natl Lab

    • Nick Lubbers

      Los Alamos National Laboratory, Los Alamos Natl Lab

    • Aidan P Thompson

      Sandia National Laboratories

    View abstract →

  • Massively-Parallel Real-time TDDFT using Plane-wave Pseudopotential Formulation: Application to Studying Electronic Excitation in Solvated DNA.

    ORAL

    –

    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

    View abstract →

  • INQ: a state-of-the art implementation of density functional theory for GPUs

    ORAL

    –

    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

    View abstract →

  • MDSuite: A post-processing engine for particle simulations.

    ORAL

    –

    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

    View abstract →

  • Adaptive Numerical Solution of Kadanoff-Baym Equations

    ORAL

    –

    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 →

  • Learning the Exchange-Correlation Functional from Nature with Fully Differentiable Density Functional Theory

    ORAL

    –

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

  • Electronic Excitations from GW-BSE in Large Molecular Systems via hybrid embeddings

    ORAL

    –

    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 →