Focus Session: Petascale Science and Beyond: Applications and Opportunities in Materials Science and Chemistry I

Presentations

• Challenges for large scale ab initio Quantum Monte Carlo

  COFFEE_KLATCH · Invited

  March 3, 2015, 11:15 AM – March 3, 2015, 11:51 AM

  Authors

  • Paul Kent

    • CNMS and CSMD, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory
    • Computer Science and Mathematics Division; Center for Nanophase Materials Sciences, ORNL
    • Oak Ridge National Lab
    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

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• SILK QMC, sign-learning simulations of molecular systems

  ORAL

  March 3, 2015, 11:51 AM – March 3, 2015, 12:03 PM

  Authors

  • Xiaoyao Ma

    • Department of Physics and Astronomy, Louisiana State University

  • Frank Loffler

    • Center for Computation and Technology, Louisiana State University

  • Karol Kowalski

    • Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory

  • Randall Hall

    • Department of Natural Sciences and Mathematics, Dominican University of California

  • Juana Moreno

    • Louisiana State University
    • Louisiana State Univ - Baton Rouge
    • Department of Physics and Astronomy, Louisiana State University
    • Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803, USA

  • Mark Jarrell

    • Louisiana State University
    • Louisiana State Univ - Baton Rouge
    • Department of Physics \& Astronomy and Center for Computation \& Technology, Louisiana State University, Baton Rouge, LA 70803, USA
    • Department of Physics and Astronomy, Louisiana State University
    • Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803, USA

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• Development and Use of Quantum Chemistry Methods on Intel Many-Integrated Core Units

  ORAL

  March 3, 2015, 12:03 PM – March 3, 2015, 12:15 PM

  Authors

  • Edoardo Apra

    • Pacific Northwest National Laboratory

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• A scalable sparse eigensolver for petascale applications

  ORAL

  March 3, 2015, 12:15 PM – March 3, 2015, 12:27 PM

  Authors

  • Murat Keceli

    • Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439

  • Hong Zhang

    • Mathematics and Computational Science Division, Argonne National Laboratory, Lemont, Illinois 60439

  • Peter Zapol

    • Mathematics and Computational Science Division, Argonne National Laboratory, Lemont, Illinois 60439

  • David Dixon

    • Department of Chemistry, The University of Alabama, Tuscaloosa, Alabama 35487

  • Albert Wagner

    • Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439

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• Simulations of high-Tc superconductors using the DCA$^+$ algorithm

  COFFEE_KLATCH · Invited

  March 3, 2015, 12:27 PM – March 3, 2015, 1:03 PM

  Authors

  • Peter Staar

    • IBM Research Zurich

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• A New Class of $J_{eff}=1/2$ Mott Insulators

  ORAL

  March 3, 2015, 1:03 PM – March 3, 2015, 1:15 PM

  Authors

  • Turan Birol

    • Rutgers, The State University of New Jersey
    • Rutgers University

  • Kristjan Haule

    • Rutgers University
    • Rutgers University, Piscataway, USA
    • Rutgers, The State University of New Jersey
    • Rutgers University, Piscataway, NJ, USA
    • Department of Physics, Rutgers University, Piscataway, New Jersey, USA
    • Rutgers Univ

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• Petascale electronic structure code with a new parallel eigensolver

  ORAL

  March 3, 2015, 1:15 PM – March 3, 2015, 1:27 PM

  Authors

  • Emil Briggs

    • NCSU

  • Wenchang Lu

    • North Carolina State University, Raleigh, NC 27695
    • NCSU
    • North Carolina State University

  • Miroslav Hodak

    • NCSU
    • North Carolina State University

  • Yan Li

    • NCSU
    • North Carolina State University

  • CT Kelley

    • NCSU

  • Jerry Bernholc

    • North Carolina State Univ
    • NCSU
    • North Carolina State University

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• Full potential KKR approach to the calculation of Hellmann-Feynman force and total energy

  ORAL

  March 3, 2015, 1:27 PM – March 3, 2015, 1:39 PM

  Authors

  • Yang Wang

    • Pittsburgh Supercomputing Center, Carnegie Mellon University

  • G. M. Stocks

    • Oak Ridge National Laboratory

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• Linear-scaling density-functional theory with wavelets: challenges and opportunities for petascale and beyond

  ORAL

  March 3, 2015, 1:39 PM – March 3, 2015, 1:51 PM

  Authors

  • Laura Ratcliff

    • Leadership Computing Facility, Argonne National Laboratory

  • Luigi Genovese

    • CEA, INAC-SP2M, L Sim, Grenoble, France

  • Stephan Mohr

    • CEA, INAC-SP2M, L Sim, Grenoble, France

  • Thierry Deutsch

    • CEA, INAC-SP2M, L Sim, Grenoble, France

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• Functional derivatives for multi-scale modeling

  ORAL

  March 3, 2015, 1:51 PM – March 3, 2015, 2:03 PM

  Authors

  • Samuel Reeve

    • Purdue Univ

  • Alejandro Strachan

    • Purdue Univ
    • Materials Engineering, Purdue University

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• DMRG study of Many-Body Localization

  ORAL

  March 3, 2015, 2:03 PM – March 3, 2015, 2:15 PM

  Authors

  • Xiongjie Yu

    • University of Illinois, Urbana-Champaign

  • Bryan Clark

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

  • David Pekker

    • University of Pittsburgh

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