Atom-in-jellium equations of state in the high-energy-density regime.

ABSTRACT

Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such atom-in-jellium model has typically been used to predict the electron-thermal behavior only, although it was previously developed to predict the entire equation of state (EOS). We report completely atom-in-jellium EOS calculations for Be, Al, Si, Fe, and Mo, as elements representative of a range of atomic number and low-pressure electronic structure. Comparing the more recent method of pseudoatom molecular dynamics, atom-in-jellium results were similar sometimes less accurate, sometimes more. All these techniques exhibited pronounced effects of electronic shell structure in the shock Hugoniot which are not captured by Thomas-Fermi based EOS. These results demonstrate the value of a hierarchical approach to EOS construction, using average-atom techniques with shell structure to populate a wide-range EOS surface efficiently, complemented by more rigorous three-dimensional multiatom calculations to validate and adjust the EOS.