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• W2919813058 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 pseudo-atom 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 3D multi-atom calculations to validate and adjust the EOS." @default.
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• W2919813058 date "2019-06-28" @default.
• W2919813058 modified "2023-09-23" @default.
• W2919813058 title "Atom-in-jellium equations of state in the high-energy-density regime" @default.
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• W2919813058 doi "https://doi.org/10.1103/physreve.99.063210" @default.
• W2919813058 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31330676" @default.
• W2919813058 hasPublicationYear "2019" @default.
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