A statistical theory of electronic degrees of freedom in wave packet molecular dynamics

TL;DR

This paper develops a statistical framework for Gaussian wavepacket widths in wave packet molecular dynamics, aligning theoretical distributions with molecular data to improve modeling of warm dense matter.

Contribution

It introduces a novel statistical theory for wavepacket width distributions, enhancing the understanding and accuracy of wave packet molecular dynamics models.

Findings

Distribution functions match molecular dynamics data

Provides guidance for constraining confining potential

Influences effective Coulomb interactions

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 wavepackets 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.