Computer simulations for shock-compressed liquid deuterium: Failure of density-functional theory and molecular dynamics - art. no. 174102

We show that the disagreement of recent laser driven shock wave experiments for liquid deuterium with Hugoniots calculated with the generalized gradie nt approximation molecular dynamics (GGA-MD) method stems from the underest imate of the metalization density associated with density functional theory (DFT). This leads to an enhanced degree of thermally induced molecular dis sociation with the result that computer simulations fail to achieve the com pression observed experimentally. Scaling of the GGA-MD Hugoniot to hypothe tical GW Hugoniot results, using the ratio of volumes at which the GW and D FT band gaps close, leads to a prediction in good agreement with experiment .