Introduction to the diffusion Monte Carlo method

Ioan Kosztin, Byron Faber, Klaus Schulten

Research output: Contribution to journalArticlepeer-review


A self-contained and tutorial presentation of the diffusion Monte Carlo method for determining the ground state energy and wave function of quantum systems is provided. First, the theoretical basis of the method is derived and then a numerical algorithm is formulated. The algorithm is applied to determine the ground state of the harmonic oscillator, the Morse oscillator, the hydrogen atom, and the electronic ground state of the H+2 ion and of the H2 molecule. A computer program on which the sample calculations are based is available upon request.

Original languageEnglish (US)
Pages (from-to)633-644
Number of pages12
JournalAmerican Journal of Physics
Issue number5
StatePublished - May 1996
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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