Structural optimization of Lennard-Jones clusters by a genetic algorithm

D. M. Deaven, N. Tit, J. R. Morris, K. M. Ho

Research output: Contribution to journalArticlepeer-review

281 Citations (Scopus)

Abstract

We use a newly-developed genetic algorithm to determine the lowest energy atomic configurations of 2-100 atoms in the Lennard-Jones potential. Our method, which contains no bias to specific symmetries, yields structures which are identical to or are lower in energy than all previously published structures.

Original languageEnglish
Pages (from-to)195-200
Number of pages6
JournalChemical Physics Letters
Volume256
Issue number1-2
DOIs
Publication statusPublished - Jun 1996

ASJC Scopus subject areas

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

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