Multiple-time scale accelerated molecular dynamics: Addressing the small-barrier problem

Radu A. Miron, Kristen A. Fichthorn

Research output: Contribution to journalArticlepeer-review

66 Scopus citations

Abstract

A method for accelerated molecular-dynamics simulation in systems with rare event dynamics that span a wide range of time scales was presented. On the fly, groups of recurrent states connected by small energy barriers was detected using a variant of hyperdynamics. The proposed method was applied to stimulate cluster diffusion and the initial growth of CO on CU(001). It was observed that the proposed method correctly follows the slow events, which enables the stimulation of much larger times than with accelerated molecular dynamics alone.

Original languageEnglish (US)
Article number128301
Pages (from-to)128301-1-128301-4
JournalPhysical review letters
Volume93
Issue number12
DOIs
StatePublished - Sep 17 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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