Correlated Monte Carlo wave functions for the atoms He through Ne

Kevin Schmidt, J. W. Moskowitz

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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
DOIs
StatePublished - Jan 1 1990

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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