Density-functional calculation of the Hugoniot of shocked liquid deuterium

摘要: We have performed molecular dynamics simulations to obtain the internal energy and pressure of shock-compressed fluid deuterium at 24 separate (density temperature) points. Our calculations were using generalized gradient approximation (GGA) in density-functional theory. obtained a good fit this simulation data with thermodynamically consistent virial expansion. The single-shock Hugoniot derived from equation state is compared previous theoretical experimental results. discuss several types error inherent GGA, as they relate quality our (c) 2000 American Physical Society.