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

Presentations

• Data-driven Molecular Engineering of Solar-Powered Windows using Materials Database Auto-Generation Tools with Large-Scale Data-Mining

  Invited

  March 5, 2018, 11:15 AM – March 5, 2018, 11:51 AM

  Presenters

  • Jacqueline Cole

    • University of Cambridge, UK, Argonne National Laboratory, USA & STFC Rutherford Appleton Laboratory, UK

  Authors

  • Jacqueline Cole

    • University of Cambridge, UK, Argonne National Laboratory, USA & STFC Rutherford Appleton Laboratory, UK

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

  ORAL

  March 5, 2018, 11:51 AM – March 5, 2018, 12:03 PM

  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

  March 5, 2018, 12:03 PM – March 5, 2018, 12:15 PM

  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

  March 5, 2018, 12:15 PM – March 5, 2018, 12:27 PM

  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

  March 5, 2018, 12:27 PM – March 5, 2018, 12:39 PM

  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

  March 5, 2018, 12:39 PM – March 5, 2018, 12:51 PM

  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

  March 5, 2018, 12:51 PM – March 5, 2018, 1:03 PM

  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

  March 5, 2018, 1:03 PM – March 5, 2018, 1:15 PM

  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

  March 5, 2018, 1:15 PM – March 5, 2018, 1:27 PM

  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

  March 5, 2018, 1:27 PM – March 5, 2018, 1:39 PM

  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

  March 5, 2018, 1:39 PM – March 5, 2018, 1:51 PM

  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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• Variational Monte Carlo Study of the Two-Dimensional Hubbard Model Using Slater-Jastrow Wave Functions

  ORAL

  March 5, 2018, 1:51 PM – March 5, 2018, 2:03 PM

  Presenters

  • Jeong-Pil Song

    • Chemistry, Brown Univ

  Authors

  • Jeong-Pil Song

    • Chemistry, Brown Univ

  • Leonard Sprague

    • Chemistry, Brown Univ

  • Chia-Chen Chang

    • Physics, University of California - Davis

  • Brenda Rubenstein

    • Department of Chemistry, Brown University
    • Chemistry, Brown Univ

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• Improving efficiency of the continuous-time quantum Monte Carlo

  ORAL

  March 5, 2018, 2:03 PM – March 5, 2018, 2:15 PM

  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

  View abstract →