Very-high-temperature molecular dynamics.

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.

Microcanonical calculations of excess thermodynamic properties of dense binary systems.

We derive a formulation to calculate the excess chemical potential of a fraction of N1 particles interacting with N2 particles of a different species. The excess chemical potential is calculated numerically from first principles by coupling molecular dynamics and Thomas-Fermi density functional theory to take into account the contribution arising from the quantum electrons on the forces acting on the ions. The choice of this simple functional is motivated by the fact that the present paper is devoted to the derivation and the validation of the method but more complicated functionals can and will be implemented in the future.

Electrical conductivity of hot expanded aluminum: experimental measurements and ab initio calculations.

Experimental measurements and theoretical calculations of the electrical conductivity of aluminum are presented in the strongly coupled partially degenerate regime (rho=0.3 g/cm(3), 5000 View Article and Find Full Text PDF