Excited-state potentials for modelling dense plasmas from first principles

Abstract

The modelling of dense plasmas using finite-temperature density functional theory has proven very successful in determining transport properties and the equation of state of systems where quantum many-body effects and correlations play a key role in their structure. Here we show how excited-state projector augmentedwave potentials can be used to extend these calculations to explicitly model core-hole states, allowing for the calculation of the electronic structure of a range of integer charge configurations embedded in a dense plasma environment. Our excited-state potentials show good agreement with all-electron calculations at finite-temperatures, motivating their use as an efficient approach in modelling from first principles both the structure of strongly-coupled non-equilibrium plasmas and their interaction with intense X-rays.

Investigating Mechanisms of State Localization in Highly-Ionized Dense Plasmas

“…For the temperatures considered in this work the thermal depopulation of the 1s orbital is negligible, justifying this frozen core approximation. In general, PAW potentials generated at zero temperature can be applied in finite-temperature calculations provided the frozen populations are set appropriately [62,63].…”