The domain Green's function method

Jules W. Moskowitz; K. E. Schmidt

doi:10.1063/1.451046

The domain Green's function method

Jules W. Moskowitz, K. E. Schmidt

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

An implementation of the domain Green's function Monte Carlo algorithm is described. Unlike the short time approximation, the method is variational and exact within the limits of the fixed node approximation. The systems investigated include LiH, Be in the ground and first excited states, a study of the C_2v, insertion pathway of Be into H₂, and H ₂O. We predict a barrier of 0.190 hartree for the insertion reaction with a statistical accuracy of ±2%. Better than 90% of the correlation energy is recovered in each case, which makes these some of the most accurate computations to date.

Original language	English (US)
Pages (from-to)	2868-2874
Number of pages	7
Journal	The Journal of chemical physics
Volume	85
Issue number	5
DOIs	https://doi.org/10.1063/1.451046
State	Published - Jan 1 1986
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.451046

Cite this

@article{1b4e54a00c764010ba15319139ee6d39,

title = "The domain Green's function method",

abstract = "An implementation of the domain Green's function Monte Carlo algorithm is described. Unlike the short time approximation, the method is variational and exact within the limits of the fixed node approximation. The systems investigated include LiH, Be in the ground and first excited states, a study of the C2v, insertion pathway of Be into H2, and H 2O. We predict a barrier of 0.190 hartree for the insertion reaction with a statistical accuracy of ±2%. Better than 90% of the correlation energy is recovered in each case, which makes these some of the most accurate computations to date.",

author = "Moskowitz, {Jules W.} and Schmidt, {K. E.}",

year = "1986",

month = jan,

day = "1",

doi = "10.1063/1.451046",

language = "English (US)",

volume = "85",

pages = "2868--2874",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "5",

}

TY - JOUR

T1 - The domain Green's function method

AU - Moskowitz, Jules W.

AU - Schmidt, K. E.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - An implementation of the domain Green's function Monte Carlo algorithm is described. Unlike the short time approximation, the method is variational and exact within the limits of the fixed node approximation. The systems investigated include LiH, Be in the ground and first excited states, a study of the C2v, insertion pathway of Be into H2, and H 2O. We predict a barrier of 0.190 hartree for the insertion reaction with a statistical accuracy of ±2%. Better than 90% of the correlation energy is recovered in each case, which makes these some of the most accurate computations to date.

AB - An implementation of the domain Green's function Monte Carlo algorithm is described. Unlike the short time approximation, the method is variational and exact within the limits of the fixed node approximation. The systems investigated include LiH, Be in the ground and first excited states, a study of the C2v, insertion pathway of Be into H2, and H 2O. We predict a barrier of 0.190 hartree for the insertion reaction with a statistical accuracy of ±2%. Better than 90% of the correlation energy is recovered in each case, which makes these some of the most accurate computations to date.

UR - http://www.scopus.com/inward/record.url?scp=36549090663&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36549090663&partnerID=8YFLogxK

U2 - 10.1063/1.451046

DO - 10.1063/1.451046

M3 - Article

SN - 0021-9606

VL - 85

SP - 2868

EP - 2874

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 5

ER -

The domain Green's function method

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this