Coupled electron-ion monte carlo calculations of dense metallic hydrogen.
We present an efficient new Monte Carlo method which couples path integrals for finite temperature protons with quantum Monte Carlo calculations for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report data for the equation of state for temperatures across the melting of the proton crystal. Our data exhibit more structure and higher melting temperatures of the proton crystal than do Car-Parrinello molecular dynamics results. This method fills the gap between high temperature electron-proton path integral and ground state diffusion Monte Carlo methods and should have wide applicability.
Pierleoni
Carlo
C
INFM and Department of Physics, Università of L' Aquila, Via Vetoio, I-67010 L'Aquila, Italy.
Ceperley
David M
DM
Holzmann
Markus
M