Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method.

A joint simulation method based on the wave packet molecular dynamics and density functional theory (WPMD-DFT) is applied to study warm dense deuterium (nonideal deuterium plasmas). This method was developed recently as an extension of the wave packet molecular dynamics (WPMD) in which the equations of motion are solved simultaneously for classical ions and semiclassical electrons represented as Gaussian wave packets. Compared to the classical molecular dynamics and WPMD simulations, the method of WPMD-DFT provides a more accurate representation of quantum effects such as electron-ion coupling and electron degeneracy. It allows studying nonadiabatic dynamics of electrons and ions in equilibrium and nonequilibrium states while being more accurate and efficient at high densities than WPMD and classical molecular dynamics. In the paper, we discuss particular features of the method such as special boundary conditions and the procedure of isentrope calculation as well as the results obtained by WPMD-DFT for the shock-compressed deuterium. The compression isentrope and principal Hugoniot curves obtained by WPMD-DFT are compared with available experimental data and other simulation approaches to validate the method. It opens up a possibility of further application of the method to study nonequilibrium states and relaxation processes.