Approximate energy minimization for large Lennard-Jones clusters

Yuefan Deng, Carlos Rivera

Research output: Contribution to journalArticlepeer-review

Abstract

We have designed a simple method to place particles on lattices, concentric shells and icosahedral concentric layers for minimizing the total energy of Lennard-Jones clusters, approximately, by analytical means. The most significant difference of our schemes from others is the dramatic reduction of parameters, which allows the study of large clusters, not possible otherwise. We present the derivation of formulae for minimal per-particle energy and for inter-particle distance. We also present their asymptotic values for large number of particles.

Original languageEnglish (US)
Pages (from-to)325-341
Number of pages17
JournalJournal of Global Optimization
Volume16
Issue number4
DOIs
StatePublished - Apr 2000

Keywords

  • Asymptotic convergence
  • Global optimization
  • Lennard-Jones clusters

ASJC Scopus subject areas

  • Computer Science Applications
  • Management Science and Operations Research
  • Control and Optimization
  • Applied Mathematics

Fingerprint

Dive into the research topics of 'Approximate energy minimization for large Lennard-Jones clusters'. Together they form a unique fingerprint.

Cite this