Coupled Electron-Ion Monte Carlo Calculations of Dense Metallic Hydrogen

2004/05/12 by Carlo Pierleoni, David M. Ceperley, Markus Holzmann
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #High-pressure geophysics and materials #Quantum, superfluid, helium dynamics #physics.comp-ph

paper · pdf · doi:10.1103/physrevlett.93.146402

published as Phys. Rev. Letts. 95, 146402 (2004)

arxiv created 2004/05/12 · openalex publication_date 2004/09/27 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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.

Citations

• Path integrals in the theory of condensed helium

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