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.