Excited-state potentials for modelling dense plasmas from first principles. (13th October 2021)

• Record Type: Journal Article
• Authors: Hollebon, P; Wark, J S; Vinko, S M
• Is Part Of: Plasma physics and controlled fusion. Volume 63:Number 11(2021)
• Publication Date: 2021-10-13
• Subjects: density functional theory -- pseudopotentials -- plasma physics; Plasma (Ionized gases) -- Periodicals; Controlled fusion -- Periodicals; 530.44
• DOI: 10.1088/1361-6587/ac2615
• Languages: English
• ISSNs: 0741-3335

Abstract

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 augmented-wave 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.