Coupled Electron Ion Monte Carlo Calculations of Dense Metallic Hydrogen

Abstract

We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo 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 Car-Parrinello Molecular Dynamics results. This method fills the gap between high temperature electron-proton Path Integral and ground state Diffusion Monte Carlo methods.

References in corpus (7)

• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Path Integral Monte Carlo Calculation of the Deuterium Hugoniot
• Molecular Dissociation in Hot, Dense Hydrogen
• Backflow Correlations for the Electron Gas and Metallic Hydrogen
• How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface ? Theory and Examples
• The Penalty Method for Random Walks with Uncertain Energies
• Statistical Properties of the Dense Hydrogen Plasma: an ab initio Molecular Dynamics Investigation

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