Equation of state of partially ionized hydrogen and deuterium plasma revisited
A. Filinov, M. Bönitz
Abstract
We present improved first-principle fermionic path integral Monte Carlo (PIMC) simulation results for a dense partially ionized hydrogen (deuterium) plasma, for temperatures in the range $15\phantom{\rule{0.16em}{0ex}}000\phantom{\rule{0.16em}{0ex}}\mathrm{K}\phantom{\rule{4pt}{0ex}}\ensuremath{\le}T\ensuremath{\le}400\phantom{\rule{0.16em}{0ex}}000\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ and densities $7\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}7}\phantom{\rule{0.16em}{0ex}}\mathrm{g}/{\mathrm{cm}}^{3}\ensuremath{\le}{\ensuremath{\rho}}_{H}\ensuremath{\le}0.085\phantom{\rule{0.16em}{0ex}}\mathrm{g}/{\mathrm{cm}}^{3}$ ($1.4\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}6}\phantom{\rule{0.16em}{0ex}}\mathrm{g}/{\mathrm{cm}}^{3}\ensuremath{\le}{\ensuremath{\rho}}_{D}\ensuremath{\le}0.17\phantom{\rule{0.16em}{0ex}}\mathrm{g}/{\mathrm{cm}}^{3}$), corresponding to $100\ensuremath{\ge}{r}_{s}\ensuremath{\ge}2$, where ${r}_{s}=\overline{r}/{a}_{B}$ 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 [Filinov et al., Contrib. Plasma Phys. 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 reevaluate the accuracy of the RPIMC simulations for hydrogen by Hu et al. [Phys. Rev. B 84, 224109 (2011)] and of various chemical models. The deviations are generally found to be small, but for the lowest temperature, $T=15\phantom{\rule{0.16em}{0ex}}640$ K they reach several percent. We present detailed tables with our first principles results for the pressure and energy isotherms. We expect our updated results will serve as a valuable benchmark for comparison with other methods.