Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements

Abstract

We extend the applicability range of fermionic path integral Monte Carlo simulations to heavier elements and lower temperatures by introducing various localized nodal surfaces. Hartree-Fock nodes yield the most accurate prediction for pressure and internal energy, which we combine with the results from density functional molecular dynamics simulations to obtain a consistent equation of state for hot, dense silicon under plasma conditions and in the regime of warm dense matter ($2.3--18.6\text{ }\text{ }\mathrm{g}\text{ }{\mathrm{cm}}^{\ensuremath{-}3}$, $5.0\ifmmode\times\else\texttimes\fi{}1{0}^{5}\ensuremath{-}1.3\ifmmode\times\else\texttimes\fi{}1{0}^{8}\text{ }\text{ }\mathrm{K}$). The shock Hugoniot curve is derived and the structure of the fluid is characterized with various pair correlation functions.