Quantum Monte Carlo calculations on Be and LiH

R. J. Harrison; N. C. Handy

doi:10.1016/0009-2614(85)80255-4

Quantum Monte Carlo calculations on Be and LiH

R. J. Harrison
, N. C. Handy

Applied Mathematics and Statistics

University of Cambridge

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

46 Scopus citations

Abstract

Quantum Monte Carlo (QMC) methods, as recently developed for molecular systems, are applied to Be and LiH. The importance of the trial wavefunction, written as a product of a correlation factor and an orbital part, is emphasised. It is shown that significant improvements in the accuracy of the approach are achieved if multi-configuration wavefunctions are used in preference to self-consistent field wavefunctions. Various forms of the correlation factor are investigated.

Original language	English
Pages (from-to)	257-263
Number of pages	7
Journal	Chemical Physics Letters
Volume	113
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(85)80255-4
State	Published - Jan 18 1985

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title = "Quantum Monte Carlo calculations on Be and LiH",

abstract = "Quantum Monte Carlo (QMC) methods, as recently developed for molecular systems, are applied to Be and LiH. The importance of the trial wavefunction, written as a product of a correlation factor and an orbital part, is emphasised. It is shown that significant improvements in the accuracy of the approach are achieved if multi-configuration wavefunctions are used in preference to self-consistent field wavefunctions. Various forms of the correlation factor are investigated.",

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AU - Harrison, R. J.

AU - Handy, N. C.

PY - 1985/1/18

Y1 - 1985/1/18

N2 - Quantum Monte Carlo (QMC) methods, as recently developed for molecular systems, are applied to Be and LiH. The importance of the trial wavefunction, written as a product of a correlation factor and an orbital part, is emphasised. It is shown that significant improvements in the accuracy of the approach are achieved if multi-configuration wavefunctions are used in preference to self-consistent field wavefunctions. Various forms of the correlation factor are investigated.

AB - Quantum Monte Carlo (QMC) methods, as recently developed for molecular systems, are applied to Be and LiH. The importance of the trial wavefunction, written as a product of a correlation factor and an orbital part, is emphasised. It is shown that significant improvements in the accuracy of the approach are achieved if multi-configuration wavefunctions are used in preference to self-consistent field wavefunctions. Various forms of the correlation factor are investigated.

UR - https://www.scopus.com/pages/publications/0000382338

U2 - 10.1016/0009-2614(85)80255-4

DO - 10.1016/0009-2614(85)80255-4

M3 - Article

AN - SCOPUS:0000382338

SN - 0009-2614

VL - 113

SP - 257

EP - 263

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Quantum Monte Carlo calculations on Be and LiH

Abstract

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