Improved calculations of mean ionization states with an average-atom model

Timothy J. Callow, Eli Kraisler, Attila Cangi

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

The mean ionization state (MIS) is a critical property in dense plasma and warm dense matter research, for example, as an input to hydrodynamics simulations and Monte Carlo simulations. Unfortunately, however, the best way to compute the MIS remains an open question. Average-atom (AA) models are widely used in this context due to their computational efficiency, but as we show here, the canonical approach for calculating the MIS in AA models is typically insufficient. We therefore explore three alternative approaches to compute the MIS. First, we modify the canonical approach to change the way electrons are partitioned into bound and free states; second, we develop a novel approach using the electron localization function; finally, we extend a method, which uses the Kubo-Greenwood conductivity to our average-atom model. Through comparisons with higher-fidelity simulations and experimental data, we find that any of the three new methods usually outperforms the canonical approach, with the electron localization function and Kubo-Greenwood methods showing particular promise.

Original languageAmerican English
Article number013049
JournalPhysical Review Research
Volume5
Issue number1
DOIs
StatePublished - Jan 2023

Bibliographical note

Publisher Copyright:
© 2023 authors. Published by the American Physical Society.

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