Very-high-temperature molecular dynamics -: art. no. 016403

It is shown that a modified scheme of density functional theory, using the Thomas-Fermi kinetic energy functional for the electrons, is well suited to perform very-high-temperature molecular dynamics simulations on high-Z elements. As an example, iron on the principal Hugoniot is simulated up to 5 keV and 5 times the normal density, giving an equation of state in agreement with current models. Ionic structure is obtained and is given to an excellent level of precision by the structure of the one-component plasma computed for a coupling parameter corresponding to Thomas-Fermi ionization.