Working Towards a Time-Dependent Density Functional Understanding of Radiation Induced Conductivity
Abstract not provided.
Publications
Working at a DOE Lab: Materials Simulations (and Validation) at Extreme Scales
Abstract not provided.
Density functional theory (DFT) simulations of shocked liquid xenon
AIP Conference Proceedings
Xenon is not only a technologically important element used in laser technologies and jet propulsion, but it is also one of the most accessible materials in which to study the metal-insulator transition with increasing pressure. Because of its closed shell electronic configuration, xenon is often assumed to be chemically inert, interacting almost entirely through the van der Waals interaction, and at liquid density, is typically modeled well using Leonard-Jones potentials. However, such modeling has a limited range of validity as xenon is known to form compounds under normal conditions and likely exhibits considerably more chemistry at higher densities when hybridization of occupied orbitals becomes significant. We present DFT-MD simulations of shocked liquid xenon with the goal of developing an improved equation of state. The calculated Hugoniot to 2 MPa compares well with available experimental shock data. Sandia is a mul-tiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. © 2009 American Institute of Physics.
Density Functional Theory (DFT) Simulations of Shocked Liquid Xenon
Abstract not provided.
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