Coupled Electron Ion Monte Carlo Calculations of Atomic Hydrogen

Markus Holzmann; Carlo Pierleoni; David M. Ceperley

doi:10.1016/j.cpc.2005.03.093

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Coupled Electron Ion Monte Carlo Calculations of Atomic Hydrogen

Markus Holzmann·Carlo Pierleoni·David M. Ceperley

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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. This method fills the gap between high temperature electron-proton Path Integral and ground state Diffusion Monte Carlo methods. Our data exhibit more structure and higher melting temperatures of the proton crystal than Car-Parrinello Molecular Dynamics results using LDA. We further discuss the quantum motion of the protons and the zero temperature limit.

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Markus Holzmann, Carlo Pierleoni, David M. Ceperley. 2004-10-21. Coupled Electron Ion Monte Carlo Calculations of Atomic Hydrogen. https://doi.org/10.1016/j.cpc.2005.03.093

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