期刊
PHYSICAL REVIEW B
卷 102, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.102.144108
关键词
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资金
- European Union [676531, 824158]
- DOE [NA DE-NA0001789]
- Fondation NanoSciences (Grenoble)
- Agence Nationale de la Recherche (ANR) France
- PRACE Project [2016143296]
- ISCRAB [IsB17_MMCRHY]
- Grand Equipement National de Calcul Intensif (GENCI) [2018-A0030910282, 2019-A0070910282]
- National Science Foundation [OCI 07-25070]
- State of Illinois
- Froggy platform of CIMENT, Grenoble (Rhone-Alpes) [CPER07-13 CIRA, ANR-10-EQPX-29-01]
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.
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