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Updated: Jun 28, 2025

High-Temperature and High-Pressure In situ Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopy
Published on: October 9, 2020
Excited states in warm and hot dense matter
C E Starrett1, T Q Thelen1, C J Fontes1
1Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, USA.
Abstract:
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.
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