Correlated Monte Carlo wave functions for the atoms He through Ne

Kevin Schmidt, J. W. Moskowitz

Research output: Contribution to journalArticle

240 Citations (Scopus)

Abstract

We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.

Original languageEnglish (US)
Pages (from-to)4172-4178
Number of pages7
JournalThe Journal of Chemical Physics
Volume93
Issue number6
StatePublished - 1990

Fingerprint

Wave functions
wave functions
Atoms
Monte Carlo method
Monte Carlo methods
atoms
Newton methods
Newton-Raphson method
self consistent fields
conservation
Conservation
Derivatives
Molecules
molecules
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Correlated Monte Carlo wave functions for the atoms He through Ne. / Schmidt, Kevin; Moskowitz, J. W.

In: The Journal of Chemical Physics, Vol. 93, No. 6, 1990, p. 4172-4178.

Research output: Contribution to journalArticle

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