We present a study of hydrogen at pressures higher than molecular dissociation using the coupled electron-ion Monte Carlo method. These calculations use the accurate reptation quantum Monte Carlo method to estimate the electronic energy and pressure while doing a Monte Carlo simulation of the protons. In addition to presenting simulation results for the equation of state over a large region of the phase diagram, we report the free energy obtained by thermodynamic integration. We find very good agreement with density-functional theory based molecular-dynamics calculations for pressures beyond 600 GPa and densities above ρ=1.4g/ cm3, both for thermodynamic and structural properties. This agreement provides a strong support to the different approximations employed in the density-functional treatment of the system, specifically the approximate exchange-correlation potential and the use of pseudopotentials for the range of densities considered. We find disagreement with chemical models, which suggests that a reinvestigation of planetary models-previously constructed using the Saumon-Chabrier-Van Horn equations of state-might be needed.
|Original language||English (US)|
|Journal||Physical Review E - Statistical, Nonlinear, and Soft Matter Physics|
|State||Published - Feb 24 2010|
ASJC Scopus subject areas
- Statistical and Nonlinear Physics
- Statistics and Probability
- Condensed Matter Physics