The equation of state of partially ionized hydrogen and deuterium plasma revisited

TL;DR

This paper presents advanced first-principle PIMC simulations for dense, partially ionized hydrogen and deuterium plasmas across a wide temperature and density range, improving accuracy over previous models and re-evaluating existing simulation methods.

Contribution

It introduces a novel fermionic PIMC approach that fully accounts for quantum effects without fixed node approximation, providing more accurate equations of state for hydrogen and deuterium plasmas.

Findings

Deviations from previous RPIMC results are generally small but reach several percent at low temperatures.

Provides detailed tables of pressure and energy isotherms for the studied plasmas.

Re-evaluates the accuracy of chemical models and previous simulations.

Abstract

We present novel first-principle fermionic path integral Monte Carlo (PIMC) simulation results for a dense partially ionized hydrogen (deuterium) plasma, for temperatures in the range $15,000$K $\leq T \leq 400,000$K and densities $7 \cdot 10^{-7}$g/cm$^{3}\leq \rho_H \leq 0.085$ g/cm$^{3}$ ($1.4 \cdot 10^{-6}$g/cm$^{3}\leq \rho_D \leq 0.17$ g/cm$^{3}$), corresponding to $100\geq r_s\geq 2$, where $r_s=\bar r/a_B$ is the ratio of the mean interparticle distance to the Bohr radius. These simulations are based on the fermionic propagator PIMC (FP-PIMC) approach in the grand canonical ensemble [A. Filinov \textit{et al.}, Contrib. Plasma Phys. \textbf{61}, e202100112 (2021)] and fully account for correlation and quantum degeneracy and spin effects. For the application to hydrogen and deuterium, we develop a combination of the fourth-order factorization and the pair product ansatz for the density matrix. Moreover, we avoid the fixed node approximation that may lead to uncontrolled errors in restricted PIMC (RPIMC). Our results allow us to critically re-evaluate the accuracy of the RPIMC simulations for hydrogen by Hu \textit{et al.} [Phys. Rev. B \textbf{84}, 224109 (2011)] and of various chemical models. The deviations are generally found to be small, but for the lowest temperature, $T=15,640$~K they reach several percent. We present detailed tables with our first principles results for the pressure and energy isotherms.