Excited-state potentials for modelling dense plasmas from first principles

Journal article

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.

Authors: Hollebon, PJ; Wark, JS; Vinko, SM

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: IOP Publishing
• Journal: Plasma Physics and Controlled Fusion
• Volume: 63
• Article number: 114006
• Publication date: 2021-09-13
• Acceptance date: 2021-09-13
• DOI: 10.1088/1361-6587/ac2615
• EISSN: 1361-6587
• ISSN: 0741-3335
• Language: English
• Keywords: FFR