Accelerated molecular dynamics with the bond-boost method

Radu A. Miron, Kristen A. Fichthorn

Research output: Contribution to journalArticlepeer-review

127 Scopus citations

Abstract

A method for accelerating molecular-dynamics simulations of infrequent events was discussed. It is found that the boost potential was an empirical function determined by the deviation of the bond lengths of a specified set of atoms from equilibrium. It is observed that application of method to the diffusion of Cu atoms on the Cu surface using an embedded-atom potential yields correct rate for adatom hopping.

Original languageEnglish (US)
Pages (from-to)6210-6216
Number of pages7
JournalJournal of Chemical Physics
Volume119
Issue number12
DOIs
StatePublished - Sep 22 2003

All Science Journal Classification (ASJC) codes

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

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