All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas

Abstract

We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core electrons. PIMC pressures, internal energies, and pair-correlation functions compare well with density functional theory molecular dynamics (DFT-MD) at temperatures of (2.5-7.5)$\times10^5$ K and both methods together form a coherent equation of state (EOS) over a density-temperature range of 3--12 g/cm$^3$ and 10$^4$--10$^9$ K.