Statistical theory of electronic degrees of freedom in wave packet molecular dynamics.

Authors

Daniel Plummer, Pontus Svensson, Wiktor Jasniak, Patrick Hollebon, Sam M Vinko, Gianluca Gregori

Published in

Physical review. E. Volume 114. Issue 1-2. Pages 015219.

Abstract

We derive statistical distributions for the degrees of freedom in wave packet molecular dynamics models. Specifically, a theory is developed for the width distributions of Gaussian wave packets in both isotropic and anisotropic formulations. The resulting distribution functions show good agreement with molecular dynamics data under warm dense matter conditions, providing practical guidance for constraining the confining potential, an empirical parameter in the model. We also discuss how these distributions influence the resulting effective Coulomb interactions.

PMID:
42629900
Bibliographic data and abstract were imported from PubMed on 22 Aug 2026.

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