@article{c6851dd00ba1419a97f16b481d970156,
title = "Quantum Monte Carlo determination of the principal Hugoniot of deuterium",
abstract = "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.",
author = "Michele Ruggeri and Markus Holzmann and Ceperley, {David M.} and Carlo Pierleoni",
note = "Funding Information: This work has received funding from the European Union's Horizon 2020 research and innovation program under the Grant Agreement No. 676531 (project E-CAM) and the Grant Agreement No. 824158 (project EoCoE 2). D.M.C. was supported by DOE Grant No. NA DE-NA0001789 and by the Fondation NanoSciences (Grenoble). C.P. was supported by the Agence Nationale de la Recherche (ANR) France, under the program “Accueil de Chercheurs de Haut Niveau” project: HyLightExtreme. Computer time was provided by the PRACE Project 2016143296, ISCRAB (IsB17_MMCRHY) computer allocation at CINECA, Italy, the high-performance computer resources from Grand Equipement National de Calcul Intensif (GENCI) Allocations 2018-A0030910282 and 2019-A0070910282, by an allocation of the Blue Waters sustained petascale computing project, were supported by the National Science Foundation (Award No. OCI 07- 25070) and the State of Illinois, and by the Froggy platform of CIMENT, Grenoble (Rh{\^o}ne-Alpes CPER07-13 CIRA and ANR-10-EQPX-29-01). Publisher Copyright: {\textcopyright} 2020 American Physical Society.",
year = "2020",
month = oct,
day = "22",
doi = "10.1103/PhysRevB.102.144108",
language = "English (US)",
volume = "102",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "14",
}