Semiclassical molecular dynamics for strongly coupled Coulomb systems

Abstract

Based on the time-dependent variational principle for a Hartree wave function, a semiclassical approximation for a strongly correlated plasma is derived. This procedure maps the quantum dynamical problem to a classical one with one additional degree of freedom per particle and is considered the natural extension of classical molecular dynamics. As a test case, a single electron in a Coulomb potential is studied. For the full many-body problem the pair distribution function, the velocity autocorrelation function, the conductivity, and the diffusion constants are calculated for a plasma. We also consider liquid molecular hydrogen and lithium as a further test case which is sensitive to the treatment of the Pauli exclusion principle.