Coupled electron-ion Monte Carlo calculations of atomic hydrogen

Markus Holzmann; Carlo Pierleoni; David M. Ceperley

doi:10.1016/j.cpc.2005.03.093

Coupled electron-ion Monte Carlo calculations of atomic hydrogen

Markus Holzmann, Carlo Pierleoni, David M. Ceperley

Research output: Contribution to journal › Conference article › peer-review

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.

Original language	English (US)
Pages (from-to)	421-425
Number of pages	5
Journal	Computer Physics Communications
Volume	169
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cpc.2005.03.093
State	Published - Jul 1 2005
Event	Proceedings of the Europhysics Conference on Computational Physics 2004 CCP 2004 - Duration: Sep 1 2004 → Sep 4 2004

Keywords

Metallic hydrogen
Quantum Monte Carlo

ASJC Scopus subject areas

Computer Science Applications
Physics and Astronomy(all)

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title = "Coupled electron-ion Monte Carlo calculations of atomic 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. 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.",

keywords = "Metallic hydrogen, Quantum Monte Carlo",

author = "Markus Holzmann and Carlo Pierleoni and Ceperley, {David M.}",

year = "2005",

month = jul,

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doi = "10.1016/j.cpc.2005.03.093",

language = "English (US)",

volume = "169",

pages = "421--425",

journal = "Computer Physics Communications",

issn = "0010-4655",

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number = "1-3",

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TY - JOUR

T1 - Coupled electron-ion Monte Carlo calculations of atomic hydrogen

AU - Holzmann, Markus

AU - Pierleoni, Carlo

AU - Ceperley, David M.

PY - 2005/7/1

Y1 - 2005/7/1

N2 - 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.

AB - 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.

KW - Metallic hydrogen

KW - Quantum Monte Carlo

UR - http://www.scopus.com/inward/record.url?scp=21244485824&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=21244485824&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2005.03.093

DO - 10.1016/j.cpc.2005.03.093

M3 - Conference article

AN - SCOPUS:21244485824

VL - 169

SP - 421

EP - 425

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 1-3

T2 - Proceedings of the Europhysics Conference on Computational Physics 2004 CCP 2004

Y2 - 1 September 2004 through 4 September 2004

ER -

Coupled electron-ion Monte Carlo calculations of atomic hydrogen

Abstract

Keywords

ASJC Scopus subject areas

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