Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense Neon

All-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) allow for a consistent first-principles investigation of hot, dense neon plasmas in the density-temperature range of 1–15 g cm−3 and 10–10 K. DFT-MD data at low temperatures combined with PIMC data at higher temperatures provides a coherent equation of state with a region of overlap in which the two methods cross-validate each other. PIMC and DFT-MD and pressures, internal energies, and pair-correlation functions are shown to agree at temperatures near 1×10 K. At higher temperatures, DFT-MD becomes intractable because of too many partially occupied bands, while at lower temperatures, PIMC is intractable because of approximations to fermion nodes. We find neon remains an insulator even for the highest density-temperature conditions studied with DFT-MD here. The computed shock Hugoniot curves show an increase in compression as the first and second shells are ionized.