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 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.

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Trial wave functions for High-Pressure Metallic Hydrogen
• Benchmarking vdW-DF first principle predictions against Coupled Electron-Ion Monte Carlo for high pressure liquid hydrogen

Cited by in corpus (4)

• First principles simulations of dense hydrogen
• Principal deuterium Hugoniot via Quantum Monte Carlo and $\Delta$-learning
• Neural Wave Functions for High-Pressure Atomic Hydrogen
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models