Coupled Electron-Ion Monte Carlo Calculations of Dense Metallic Hydrogen

Carlo Pierleoni, David M. Ceperley, and Markus Holzmann
Phys. Rev. Lett. 93, 146402 – Published 27 September 2004

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.

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  • Received 13 May 2004

DOI:https://doi.org/10.1103/PhysRevLett.93.146402

©2004 American Physical Society

Authors & Affiliations

Carlo Pierleoni1, David M. Ceperley2, and Markus Holzmann3

  • 1INFM and Department of Physics, Università of L' Aquila, Via Vetoio, I-67010 L'Aquila, Italy
  • 2Department of Physics, NCSA, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
  • 3LPTL, UMR 7600 of CNRS, Université Pierre et Marie Curie, Paris, France

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Issue

Vol. 93, Iss. 14 — 1 October 2004

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