Session B5: First-Principles & Molecular Dynamics Calculations I

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Chair: Stephane Mazevet, Los Alamos National Laboratory
Hyatt Regency - Constellation F

Monday, August 1, 2005
9:00AM - 9:15AM

 B5.00001: Designing Meaningful Density Functional Theory Calculations in Materials Science
A.E. Mattsson , P.A. Schultz , M.P. Desjarlais , T.R. Mattsson , K. Leung

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Monday, August 1, 2005
9:15AM - 9:30AM

 B5.00002: Simulations of water in giant planets: discovery of symmetric H-bonding in the superionic phase
Nir Goldman , Laurence Fried

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Monday, August 1, 2005
9:30AM - 9:45AM

 B5.00003: Electrical conductivity of shocked water from Density Functional Theory
Thomas R. Mattsson , Michael P. Desjarlais

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Monday, August 1, 2005
9:45AM - 10:00AM

 B5.00004: Path Integral Monte Carlo Calculations of Thermodynamic Properties of Dense Hydrogen-Helium Plasma
Vladimir Filinov , Pavel Levashov , Michael Bonitz , Vladimir Fortov

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Monday, August 1, 2005
10:00AM - 10:15AM

 B5.00005: Ab-initio Based Simulations High-Pressure Phases of Nitrogen
Federico Zahariev , Anguang Hu , James Hooper , Tom Woo , Fan Zhang

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Monday, August 1, 2005
10:15AM - 10:30AM

 B5.00006: Unified transition path and universal transition state for ZB to RS or WZ to RS high pressure phase transition
Maosheng Miao , Walter R.L. Lambrecht

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