Focus Session: Petascale Science and Beyond: Applications and Opportunities for Materials Science I

Presentations

• Condensed Matter Applications of Quantum Monte Carlo at the Petascale

  COFFEE_KLATCH · Invited

  March 3, 2014, 11:15 AM – March 3, 2014, 11:51 AM

  Authors

  • David Ceperley

    • University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana Champaign
    • Univ of Illinois - Urbana
    • University of Illinois Urbana-Champaign

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• Peta-scale QMC simulations on DOE leadership computing facilities

  ORAL

  March 3, 2014, 11:51 AM – March 3, 2014, 12:03 PM

  Authors

  • Jeongnim Kim

    • Materials Theory Group, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

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• Quantum Monte Carlo simulations on Blue Gene/Q using QMCPACK: Performance and Applications

  ORAL

  March 3, 2014, 12:03 PM – March 3, 2014, 12:15 PM

  Authors

  • Anouar Benali

    • Argonne National Laboratory

  • Luke Shulenburger

    • Sandia National Laboratories
    • Sandia National Laboratories, MS 1189, P.O. BOX 5800 Albuquerque, NM 87185-1189, USA

  • Nichols A. Romero

    • Argonne National Laboratory

  • Jeongnim Kim

    • Materials Theory Group, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

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• Diffusion Monte Carlo characterization of a methane molecule in a (H$_{2}$O)$_{20}$ dodecahedral cage

  ORAL

  March 3, 2014, 12:15 PM – March 3, 2014, 12:27 PM

  Authors

  • Kenneth Jordan

    • University of Pittsburgh

  • Michael Deible

    • University of Pittsburgh

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• Quantum Monte Carlo for Materials Design

  ORAL

  March 3, 2014, 12:27 PM – March 3, 2014, 12:39 PM

  Authors

  • Tim Mueller

    • Johns Hopkins University

  • Lucas Wagner

    • University of Illinois at Urbana-Champaign

  • Jeffrey Grossman

    • Massachusetts Institute of Technology

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• Detecting phase-transitions in electronic lattice-models with DCA$^+$

  ORAL

  March 3, 2014, 12:39 PM – March 3, 2014, 12:51 PM

  Authors

  • Peter Staar

    • Institute for Theoretical Physics, ETH Zurich
    • ETH Zurich

  • Thomas Maier

    • Center for Nanophase Materials Sciences and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
    • Center for Nanophase Materials Sciences and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6494, USA
    • Oak Ridge National Laboratory
    • ORNL

  • Thomas Schulthess

    • ETH Zurich/ Swiss National Supercomputing Center (CSCS)
    • Institute for Theoretical Physics, ETH Zurich
    • ETH Zurich

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• Implementation of continuous-time QMC impurity solver for Dynamical Mean Field Theory

  ORAL

  March 3, 2014, 12:51 PM – March 3, 2014, 1:03 PM

  Authors

  • Mancheon Han

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

  • Choong-Ki Lee

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

  • Hyoung Joon Choi

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

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• Quantum Chemistry on Petascale Machines: Done! What's Next?

  ORAL

  March 3, 2014, 1:03 PM – March 3, 2014, 1:15 PM

  Authors

  • Edoardo Apra

    • Pacific Northwest Natl Lab

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• Including short length scale correlations in quantum chemistry methods

  ORAL

  March 3, 2014, 1:15 PM – March 3, 2014, 1:27 PM

  Authors

  • K. Bhaskaran-Nair

    • Louisiana State University

  • K. Kowalski

    • Pacific Northwest National Laboratory

  • J. Moreno

    • Louisiana State University

  • W. Shelton

    • Louisiana State University

  • M. Jarrell

    • Louisiana State University

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• Some lessons learned on the simulation of atomic-scale stochastic processes in carbon systems

  ORAL

  March 3, 2014, 1:27 PM – March 3, 2014, 1:39 PM

  Authors

  • Vincent Meunier

    • Rensselaer Polytechnic University
    • Rensselaer Polytechnic Institute

  • Colin Daniels

    • Rensselaer Polytechnic Institute

  • Zachary Bullard

    • Rensselaer Polytechnic Institute

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• Parallel in time simulations using high level quantum chemistry methods and complex empirical potentials

  ORAL

  March 3, 2014, 1:39 PM – March 3, 2014, 1:51 PM

  Authors

  • Eric Bylaska

    • Pacific Northwest Natl Lab

  • Jonathan Weare

    • University Chicago

  • John Weare

    • UCSD

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• Computational Science at the Argonne Leadership Computing Facility

  ORAL

  March 3, 2014, 1:51 PM – March 3, 2014, 2:03 PM

  Authors

  • Nichols Romero

    • Argonne National Laboratory

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• Computational Science with the Titan Supercomputer: Early Outcomes and Lessons Learned

  ORAL

  March 3, 2014, 2:03 PM – March 3, 2014, 2:15 PM

  Authors

  • Jack Wells

    • Oak Ridge National Laboratory

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