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Article Dans Une Revue Physical Review B Année : 2020

Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Michele Ruggeri
David M. Ceperley
  • Fonction : Auteur
Carlo Pierleoni
David Ceperley
  • Fonction : Auteur

Résumé

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 energy potential surface by wave function optimization within Variational Monte Carlo and Projection Quantum Monte Carlo methods. Compared to a previous study, the new 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.

Dates et versions

hal-02994356 , version 1 (07-11-2020)

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Citer

Markus Holzmann, Michele Ruggeri, David M. Ceperley, Carlo Pierleoni, David Ceperley. Quantum Monte Carlo determination of the principal Hugoniot of deuterium. Physical Review B, 2020, 102 (14), ⟨10.1103/PhysRevB.102.144108⟩. ⟨hal-02994356⟩
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