Excited states in warm and hot dense matter

Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. Here, we present a variational framework that models these excited states. In this framework an excited state is defined by a set of effective one-electron occupation...

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Bibliographic Details
Published in:Physical review. E 2024-03, Vol.109 (3-2), p.035201-035201, Article 035201
Main Authors: Starrett, C E, Thelen, T Q, Fontes, C J, Rehn, D A
Format: Article
Language:English
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Summary:Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. Here, we present a variational framework that models these excited states. In this framework an excited state is defined by a set of effective one-electron occupation factors, and the corresponding energy is defined by the effective one-body energy with an exchange and correlation term. The variational framework is applied to an atom-in-plasma model (a generalization of the so-called average atom model). Comparisons with a density functional theory based average atom model generally reveal good agreement in the calculated pressure, but our model also gives access to the excitation energies and charge state distributions.
ISSN:2470-0045
2470-0053
DOI:10.1103/PhysRevE.109.035201