Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster

Bernd Hartke, Emily A. Carter

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

The feasibility of ab initio generalized valence bond molecular dynamics simulated annealing for applications to small systems of realistic complexity is demonstrated by the successful location of the global energy minimum on the potential energy surface of 2Ni5, independent of the initial conditions.

Original languageEnglish (US)
Pages (from-to)324-328
Number of pages5
JournalChemical Physics Letters
Volume216
Issue number3-6
DOIs
StatePublished - Dec 31 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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