First-Principles & Molecular Dynamics Calculations I

Presentations

• Designing Meaningful Density Functional Theory Calculations in Materials Science

  ORAL

  Aug. 1, 2005, 9:00 AM – Aug. 1, 2005, 9:15 AM

  Authors

  • A.E. Mattsson

  • P.A. Schultz

  • M.P. Desjarlais

    Sandia National Laboratories

  • T.R. Mattsson

  • K. Leung

    Sandia National Laboratories

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• Simulations of water in giant planets: discovery of symmetric H-bonding in the superionic phase

  ORAL

  Aug. 1, 2005, 9:15 AM – Aug. 1, 2005, 9:30 AM

  Authors

  • Nir Goldman

  • Laurence Fried

    Lawrence Livermore National Laboratory

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• Electrical conductivity of shocked water from Density Functional Theory

  ORAL

  Aug. 1, 2005, 9:30 AM – Aug. 1, 2005, 9:45 AM

  Authors

  • T.R. Mattsson

  • M.P. Desjarlais

    Sandia National Laboratories

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• Path Integral Monte Carlo Calculations of Thermodynamic Properties of Dense Hydrogen-Helium Plasma

  ORAL

  Aug. 1, 2005, 9:45 AM – Aug. 1, 2005, 10:00 AM

  Authors

  • Vladimir Filinov

    IHED RAS

  • Pavel Levashov

    IHED RAS

  • Michael Bonitz

    Christian-Albrechts-Universit\"at zu Kiel

  • Vladimir Fortov

    IHED RAS

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• Ab-initio Based Simulations High-Pressure Phases of Nitrogen

  ORAL

  Aug. 1, 2005, 10:00 AM – Aug. 1, 2005, 10:15 AM

  Authors

  • Federico Zahariev

  • Anguang Hu

  • James Hooper

  • Tom Woo

    University of Western Ontario, Canada

  • Fan Zhang

    Defense R\&D Canada-Suffield, Defence R\&D Canada--Suffield, Medicine Hat, Alberta T1A 8K6 Canada, DRDC Suffield, Defence R\&D Canada-Suffield, Canada

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• Unified transition path and universal transition state for ZB to RS or WZ to RS high pressure phase transition

  ORAL

  Aug. 1, 2005, 10:15 AM – Aug. 1, 2005, 10:30 AM

  Authors

  • Maosheng Miao

  • Walter R.L. Lambrecht

    Case Western Reserve University

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