Excited-state PAW Potentials: Modelling Hot-Dense Plasmas From First Principles

Finite temperature density functional theory has proven to be a successful means of modelling warm and hot dense plasma systems, including the calculation of transport properties [1], equation of state [2] and ionization potential depression [3]. Such methods take into account the non-negligible influence of quantum mechanics on the electronic structure of these strongly coupled systems. We apply excited state frozen core potentials to model general core-hole states in high density plasma, allowing for the calculation of the electronic structure of a range of ionic configurations. The advantages of using excited-state potentials are explored and we investigate their application towards various response function calculations, with the results shown to be in good agreement with all-electron calculations at finite-temperatures. \\[4pt] [1] F. Lambert {\it et al.}, Physics of Plasmas, {\bf 18}, 056306 (2011). \newline [2] Jean Cl\'{e}rouin {\it et al.}, Phys. Rev. B {\bf 71}, 064203 (2005). \newline [3] S.M. Vinko {\it et al.}, Nat. Commun, 5:3533 (2014).