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Center for Nonlinear Studies |
Molecular dynamics (MD) simulations, using density functional (DF) electronic structure techniques, provide a powerful, predictive tool for examining materials from solids to gases over a wide range of densities and temperatures. Combined with the Kubo-Greenwood formulation the method allows to calculate the frequency-dependent electrical conductivity as well as additional optical properties of various elements under extreme conditions. I will present results obtained for shock compressed helium where experimental measurements are currently performed and the extension of the method to the X-ray absorption spectra of shocked compressed aluminum. Its coupling to classical molecular dynamics and finite element approach used to describe non-equilibrium melting of metallic nanofoilds (Al and Au) will also be presented.
Host: James Colgan, T-1