Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Ruggeri, Michele; Holzmann, Markus; Ceperley, David M.; Pierleoni, Carlo

doi:10.1103/physrevb.102.144108

Title: Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Journal Article · Thu Oct 22 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.144108· OSTI ID:1850287

^[1]; Holzmann, Markus ^[2];

^[3];

^[1]

Univ. Paris-Saclay, Gif-sur-Yvette (France)
Univ. of Grenoble (France); Inst. Laue Langevin, Grenoble (France)
Univ. of Illinois at Urbana-Champaign, IL (United States)

Here, 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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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); European Union’s Horizon 2020; Foundation NanoSciences Grenoble; Agence Nationale de la Recherche (ANR); National Science Foundation (NSF); State of Illinois; CIMENT

Grant/Contract Number:: NA0001789; 676531; 824158; OCI 07-25070; CPER07-13 CIRA; ANR-10-EQPX-29-01

OSTI ID:: 1850287

Journal Information:: Physical Review. B, Vol. 102, Issue 14; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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