Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Article

关键词: GROUND-STATE;    HYDROGEN;    TRANSITION;    PHASE;   

DOI  :  10.1103/PhysRevB.102.144108

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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