Back to Workshop IV: Computational Challenges in Warm Dense Matter
The generation of plasma equation of state data over wide ranges of temperature, density and material composition is a computationally intensive task. For this reason there is a traditional reliance on single ‘average-ion-in-jellium’ models and an assumption of ideal gas mixing of components. However in the warm dense mater regime the electronic wave-function behavior strongly reflects the influence of multiple ion centers. The electronic structure about any nuclear site is then no longer well approximated by a neutral ion sphere in an effective spherically symmetric field. We report on an alternative approach utilizing solid-state multi-center scattering techniques, generalized to finite temperatures, for computing electronic structure. The plasma is modeled as ensembles of quasi crystals, each lattice-cell consisting of many amorphously positioned nuclei. This approach has the advantage of handling mixtures at a fundamental level without the imposition of ad hoc continuum lowering models, and incorporates bonding and charge exchange, as well as multi-center effects in the calculation of the continuum density of states.