Quantum Monte Carlo for molecules: Green's function and nodal release

D. M. Ceperley, B. J. Alder

Research output: Contribution to journalArticlepeer-review

Abstract

A random walk algorithm is presented which exactly calculates the properties of a many-electron system. For that purpose both the Green's function Monte Carlo method and nodal relaxation have been employed and both are described in detail. The scheme is applied to several small molecules, (H 3, LiH, Li2, H2O) and with modest computational effort and simple importance functions, ground state energies are obtained which agree with experimental energies within statistical error bars. The small energy decrease due to nodal release is accurately evaluated by a difference method.

Original languageEnglish (US)
Pages (from-to)5833-5844
Number of pages12
JournalThe Journal of Chemical Physics
Volume81
Issue number12
DOIs
StatePublished - Jan 1 1984
Externally publishedYes

ASJC Scopus subject areas

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

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