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 wavefunction 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.
Authors:
Michele Ruggeri, Markus Holzmann, David M. Ceperley, Carlo Pierleoni
Journal:
PHYSICAL REVIEW B 102, 144108 (2020)
DOI:
DOI: 10.1103/PhysRevB.102.144108
EoCoE is a European Horizon 2020 funded project of Centre of Excellence in computing applications. It is designed to enhance numerical simulation efficiency in the international context of the High Performance Computing (HPC) challenges. It focusses its application scope towards low carbon energy domains.
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