Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code

Abstract

We report on recent developments with the Purgatorio code, a new implementation of Liberman's Inferno model. This fully relativistic average atom code uses phase shift tracking and an efficient refinement scheme to provide an accurate description of continuum states. The resulting equations of state accurately represent the atomic shell-related features which are absent in Thomas–Fermi-based approaches. We discuss various representations of the exchange potential and some of the ambiguities in the choice of the effective charge Z ∗ in average atom models, both of which affect predictions of electrical conductivities and radiative properties.