Monte Carlo calculations of atoms and molecules

K. E. Schmidt, J. W. Moskowitz

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


The variational and Green's function Monte Carlo (GFMC) methods can treat many interesting atomic and molecular problems. These methods can give chemical accuracy for up to 10 or so electrons. The various implementations of the GFMC method, including the domain Green's function method and the short-time approximation, are discussed. Results are presented for several representative atoms and molecules.

Original languageEnglish (US)
Pages (from-to)1027-1041
Number of pages15
JournalJournal of Statistical Physics
Issue number5-6
StatePublished - Jun 1 1986
Externally publishedYes


  • Electrons structure
  • Green's function
  • Monte Carlo
  • correlation energy
  • excited states
  • fixed node

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Mathematical Physics


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