Modeling partially-ionized dense plasma using wavepacket molecular dynamics

TL;DR

This paper introduces a wave packet molecular dynamics method for modeling the structure of partially-ionized dense plasmas, explicitly including bound states, and compares results with path integral Monte Carlo data.

Contribution

The work develops a novel wave packet molecular dynamics framework that explicitly incorporates bound states for dense plasma modeling.

Findings

Self-consistent charge state distributions computed via free energy minimization.

Good agreement with path integral Monte Carlo data for static properties.

Evaluation of the model's ability to capture ionization-structure interplay.

Abstract

We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a representative system, we compute self-consistent charge state distributions through free energy minimization, following the approach of Plummer et al. [Phys. Rev. E 111, 015204 (2025)]. This enables a direct comparison of static equilibrium properties with path integral Monte Carlo data, facilitating an evaluation of the model's underlying approximations and its ability to capture the complex interplay between ionization and structure in dense plasma environments.