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Coupled Electron Ion Monte Carlo Calculations of Dense Metallic Hydrogen

Carlo Pierleoni·David M. Ceperley·Markus Holzmann
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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.

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Carlo Pierleoni, David M. Ceperley, Markus Holzmann. 2004-05-12. Coupled Electron Ion Monte Carlo Calculations of Dense Metallic Hydrogen. https://doi.org/10.1103/physrevlett.93.146402

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