We present coupled electron-ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock-wave experiments. We discuss the influence of nuclear quantum effects, thermal electronic excitations, and the convergence of the potential energy surface by wave-function optimization within variational Monte Carlo and projection quantum Monte Carlo methods. Compared to a previous study, our calculations also include low pressure-temperature (P,T) conditions resulting in close agreement with experimental data, while our revised results at higher (P,T) conditions still predict a more compressible Hugoniot than experimentally observed.
Titolo: | Quantum Monte Carlo determination of the principal Hugoniot of deuterium |
Autori: | PIERLEONI, CARLO (Corresponding) |
Data di pubblicazione: | 2020 |
Rivista: | |
Handle: | http://hdl.handle.net/11697/153385 |
Appare nelle tipologie: | 1.1 Articolo in rivista |
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Ruggeri et al. - 2020 - Quantum Monte Carlo determination of the principal Hugoniot of deuterium - Physical Review B.pdf | Documento in Post-print | ![]() | Utenti riconosciuti Richiedi una copia |