Petascale Science and Beyond: Applications and Opportunities for Materials, Chemical, and Bio Physics II

FOCUS · B34

Presentations

  • ALCF Data Science and Machine Learning Programs: From Petascale to Exascale

    ORAL

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    Presenters

    • Nichols Romero

      Leadership Computing Facility, Argonne National Laboratory

    Authors

    • Nichols Romero

      Leadership Computing Facility, Argonne National Laboratory

    • Elise Jennings

      Leadership Computing Facility, Argonne National Laboratory

    • Álvaro Vázquez-Mayagoitia

      Leadership Computing Facility, Argonne National Laboratory

    • Venkatram Vishwanath

      Argonne National Laboratory, Leadership Computing Facility, Argonne National Laboratory

    • Timothy Williams

      Leadership Computing Facility, Argonne National Laboratory

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  • Towards Real-Time Analysis of Morphologies using Scattering

    ORAL

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    Presenters

    • Alexander Hexemer

      Advanced Light Source, Lawrence Berkeley Natl Lab, Advanced Ligth Source, Lawrence Berkeley National Laboratory, Lawrence Berkeley Natl Lab

    Authors

    • Alexander Hexemer

      Advanced Light Source, Lawrence Berkeley Natl Lab, Advanced Ligth Source, Lawrence Berkeley National Laboratory, Lawrence Berkeley Natl Lab

    • Ronald Pandolfi

      Lawrence Berkeley Natl Lab

    • Dinesh Kumar

      Advanced Ligth Source, Lawrence Berkeley National Laboratory, Lawrence Berkeley Natl Lab

    • Harinarayan Krishnan

      Lawrence Berkeley Natl Lab

    • James Sethian

      Lawrence Berkeley Natl Lab

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  • Atom-based polychromatic diffraction pattern predictions for ultra-fast time-resolved experiemnts with large scale GPU-accelerated parallel simulation code

    ORAL

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    Presenters

    • Juncheng E

      The Peac Institute of Multiscale Sciences

    Authors

    • Juncheng E

      The Peac Institute of Multiscale Sciences

    • Yiyang Zhang

      The Peac Institute of Multiscale Sciences

    • Sen Chen

      The Peac Institute of Multiscale Sciences

    • Sheng-Nian Luo

      The Peac Institute of Multiscale Sciences

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  • New Insights into the Geometric State for Two-Fluid Porous Medium Systems

    ORAL

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    Presenters

    • James McClure

      Virginia Tech

    Authors

    • James McClure

      Virginia Tech

    • Ryan Armstrong

      University of New South Wales

    • Mark Berrill

      Oak Ridge National Lab

    • Steffen Schlüter

      Helmholtz Centre for Environmental Research, UFZ

    • Steffen Berg

      Shell Global Solutions International, B.V.

    • Cass Miller

      University of North Carolina at Chapel Hill

    • William Gray

      University of North Carolina at Chapel Hill

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  • Increased productivity with real time atomistic simulations using Atomify

    ORAL

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    Presenters

    • Anders Hafreager

      Department of Physics, University of Oslo, Department of physics, University of Oslo

    Authors

    • Anders Hafreager

      Department of Physics, University of Oslo, Department of physics, University of Oslo

    • Svenn-Arne Dragly

      Department of physics, University of Oslo

    • Anders Malthe-Sørenssen

      Department of Physics, University of Oslo, Department of physics, University of Oslo

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  • Automated Reaction Discovery from Combined Application of Transition State Search Algorithms

    ORAL

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    Presenters

    • Yi-Pei Li

      Chemical Engineering, Massachusetts Institute of Technology

    Authors

    • Colin Grambow

      Chemical Engineering, Massachusetts Institute of Technology

    • Adeel Jamal

      Chemical Engineering, Massachusetts Institute of Technology

    • Yi-Pei Li

      Chemical Engineering, Massachusetts Institute of Technology

    • Judit Zádor

      Combustion Research Facility, Sandia National Laboratories

    • Yury Suleimanov

      Computation-based Science and Technology Research Center, Cyprus Institute

    • William Green

      Chemical Engieering, Massachusetts Institute of Technology, Chemical Engineering, Massachusetts Institute of Technology

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  • Predictive Automated Combustion Chemistry: Massively Parallel High-Accuracy Thermochemistry

    ORAL

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    Presenters

    • Murat Keceli

      Chemical Sciences and Engineering Division, Argonne National Laboratory

    Authors

    • Murat Keceli

      Chemical Sciences and Engineering Division, Argonne National Laboratory

    • Sarah Elliott

      Center for Computational Quantum Chemistry, University of Georgia

    • Yi-Pei Li

      Chemical Engieering, Massachusetts Institute of Technology

    • Matt Johnson

      Chemical Engieering, Massachusetts Institute of Technology

    • Carlo Cavallotti

      Dipartimento di Chimica, Materiali e Ingegneria Chimica “Giulio Natta”, Politecnico di Milano

    • Justin Wozniak

      Argonne National Lab, Mathematics and Computer Science, Argonne National Laboratory, Argonne National Laboratory

    • Yuri Georgievskii

      Chemical Sciences and Engineering Division, Argonne National Laboratory

    • Ahren Jasper

      Chemical Sciences and Engineering Division, Argonne National Laboratory

    • William Green

      Chemical Engieering, Massachusetts Institute of Technology, Chemical Engineering, Massachusetts Institute of Technology

    • Stephen Klippenstein

      Chemical Sciences and Engineering Division, Argonne National Laboratory

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  • High-Throughput Phonon Calculations With the Real-Space Multigrid Method (RMG)

    ORAL

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    Presenters

    • Jiayong Zhang

      North Carolina State Univ

    Authors

    • Jiayong Zhang

      North Carolina State Univ

    • Wenchang Lu

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

    • Emil Briggs

      Physics, North Carolina State Univ, North Carolina State Univ

    • Yongqiang Cheng

      Oak Ridge National Laboratory, Oak Ridge National Lab

    • Anibal Ramirez-Cuesta

      Oak Ridge National Laboratory, Oak Ridge National Lab

    • Jerry Bernholc

      Department of Physics, North Carolina State Univ, North Carolina State Univ, North Carolina State Univ., Department of Physics, North Carolina State University, Physics, North Carolina State Univ

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  • Theory of Band Gaps in Amorphous Nano-porous SiC

    ORAL

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    Presenters

    • Tyler Summers

      Penn State Behrend

    Authors

    • Tyler Summers

      Penn State Behrend

    • Blair Tuttle

      Penn State Behrend

    • Andrew O'hara

      Department of Physics and Astronomy, Vanderbilt University

    • Sokrates Pantelides

      Department of Physics and Astronomy, Vanderbilt University, Vanderbilt University, Physics and Astronomy, Vanderbilt University, Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University, Dept. of Physics and Astronomy , Vanderbilt University, Vanderbilt Univ, Physics, Vanderbilt Univ

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  • Subgroup Discovery for Finding Interpretable Local Patterns in Data from Materials-Science

    ORAL

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    Presenters

    • Bryan Goldsmith

      University of Michigan, Chemical Engineering, University of Michigan

    Authors

    • Bryan Goldsmith

      University of Michigan, Chemical Engineering, University of Michigan

    • Mario Boley

      Max Planck Institute for Informatics

    • Christopher Sutton

      Fritz Haber Institute of the Max Planck Society, Theory , Fritz-Haber Institute, Chemistry, Duke University, Theory Department, Fritz Haber Institute

    • Jilles Vreeken

      Max Planck Institute for Informatics

    • Matthias Scheffler

      Fritz Haber Institute of the Max Planck Society, Theory, Fritz Haber Institute of the Max Planck Society, Fritz-Haber-Institut der Max-Planck-Gesselschaft, Theory , Fritz-Haber Institute, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany, Theory Department, Fritz Haber Institute

    • Luca Ghiringhelli

      Fritz Haber Institute of the Max Planck Society, Theory, Fritz Haber Institute of the Max Planck Society, Theory , Fritz-Haber Institute, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department, Fritz Haber Institute

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  • Improving efficiency of the continuous-time quantum Monte Carlo

    ORAL

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    Presenters

    • Mancheon Han

      Department of Physics, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University

    Authors

    • Mancheon Han

      Department of Physics, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University

    • Hyoung Joon Choi

      Physics, Yonsei University, Department of Physics and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Physics, Yonsei Univ., Dept. of Physics, Yonsei University, Department of Physics, Yonsei University, Department of Physics, Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Institute of Physics and Applied Physics, Yonsei University, Department of Physics, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University

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