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

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$^{3}\leq ρ_H \leq 0.085$ g/cm$^{3}$ ($1.4 \cdot 10^{-6}$g/cm$^{3}\leq ρ_D \leq 0.17$ 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.