Stochastic calculation of interaction energies

B. J. Alder, D. M. Ceperley, P. J. Reynolds

Research output: Contribution to journalArticlepeer-review

Abstract

A Monte Carlo method by which the properties of a collection of interacting nuclei and electrons might be accurately calculated is briefly outlined. This method allows quantitative determination of the pairwise intermolecular potential and potential surfaces but eliminates the use of these constructs for dense systems. Preliminary results on the electron gas, hydrogen solid, and the molecules He2, LiH, Li2, and H2O are at least as accurate as the best previous work.

Original languageEnglish (US)
Pages (from-to)1200-1204
Number of pages5
JournalJournal of physical chemistry
Volume86
Issue number7
DOIs
StatePublished - Jan 1 1982
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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