Quantum Monte Carlo determination of the principal Hugoniot of deuterium

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

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Article number144108
JournalPhysical Review B
Issue number14
StatePublished - Oct 22 2020

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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