A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH

Jules W. Moskowitz, Kevin Schmidt, Michael A. Lee, M. H. Kalos

Research output: Contribution to journalArticle

166 Citations (Scopus)

Abstract

The potential energy surface of the LiH molecule is calculated using the Green's function Monte Carlo method. The calculated correlation energy is 0.078±0.001 hartree and the binding energy is 2.56 eV. These results are within 6% and 2% of the experimental values, respectively. The Green's function Monte Carlo method is discussed in some detail with particular emphasis on problems of chemical interest.

Original languageEnglish (US)
Pages (from-to)349-355
Number of pages7
JournalThe Journal of Chemical Physics
Volume77
Issue number1
StatePublished - 1982
Externally publishedYes

Fingerprint

Green's function
Monte Carlo method
Monte Carlo methods
Green's functions
Potential energy surfaces
Binding energy
binding energy
potential energy
Molecules
energy
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH. / Moskowitz, Jules W.; Schmidt, Kevin; Lee, Michael A.; Kalos, M. H.

In: The Journal of Chemical Physics, Vol. 77, No. 1, 1982, p. 349-355.

Research output: Contribution to journalArticle

@article{93e89d668c644e5dabfa209592195708,
title = "A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH",
abstract = "The potential energy surface of the LiH molecule is calculated using the Green's function Monte Carlo method. The calculated correlation energy is 0.078±0.001 hartree and the binding energy is 2.56 eV. These results are within 6{\%} and 2{\%} of the experimental values, respectively. The Green's function Monte Carlo method is discussed in some detail with particular emphasis on problems of chemical interest.",
author = "Moskowitz, {Jules W.} and Kevin Schmidt and Lee, {Michael A.} and Kalos, {M. H.}",
year = "1982",
language = "English (US)",
volume = "77",
pages = "349--355",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "1",

}

TY - JOUR

T1 - A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH

AU - Moskowitz, Jules W.

AU - Schmidt, Kevin

AU - Lee, Michael A.

AU - Kalos, M. H.

PY - 1982

Y1 - 1982

N2 - The potential energy surface of the LiH molecule is calculated using the Green's function Monte Carlo method. The calculated correlation energy is 0.078±0.001 hartree and the binding energy is 2.56 eV. These results are within 6% and 2% of the experimental values, respectively. The Green's function Monte Carlo method is discussed in some detail with particular emphasis on problems of chemical interest.

AB - The potential energy surface of the LiH molecule is calculated using the Green's function Monte Carlo method. The calculated correlation energy is 0.078±0.001 hartree and the binding energy is 2.56 eV. These results are within 6% and 2% of the experimental values, respectively. The Green's function Monte Carlo method is discussed in some detail with particular emphasis on problems of chemical interest.

UR - http://www.scopus.com/inward/record.url?scp=36749113702&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36749113702&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36749113702

VL - 77

SP - 349

EP - 355

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -