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Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [4]
  1. Univ. Paris-Saclay, Gif-sur-Yvette (France); OSTI
  2. Univ. of Grenoble (France); Inst. Laue Langevin, Grenoble (France)
  3. Univ. of Illinois at Urbana-Champaign, IL (United States)
  4. Univ. Paris-Saclay, Gif-sur-Yvette (France)
+ Show Author Affiliations
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.
Research Organization:
Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Organization:
Agence Nationale de la Recherche (ANR); CIMENT; European Union’s Horizon 2020; Foundation NanoSciences Grenoble; National Science Foundation (NSF); State of Illinois; USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0001789
OSTI ID:
1850287
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 14 Vol. 102; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
liquids
pressure effects
quantum Monte Carlo
structural properties