Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

TL;DR

This paper introduces a new orbital-free density functional theory-based quantum molecular dynamics method that enables fast, accurate simulations of dense plasmas across a wide temperature range, bridging the gap between existing methods.

Contribution

The authors develop and implement a novel orbital-free DFT approach for quantum molecular dynamics, achieving high accuracy and computational efficiency across diverse plasma temperature regimes.

Findings

Results for hydrogen and aluminum match Kohn-Sham DFT and PIMC data.

Method extends to higher temperatures than Kohn-Sham DFT.

Method is significantly less computationally expensive than Kohn-Sham DFT and PIMC.

Abstract

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory (DFT). The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) DFT and path integral Monte Carlo (PIMC) for microscopic features such as the electron density as well as equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in Kohn-Sham method and lower temperatures than is accessible by PIMC, while being significantly less computationally expensive than either of those two methods