First-principles string molecular dynamics: An efficient approach for finding chemical reaction pathways

Y. Kanai, A. Tilocca, A. Selloni, R. Car

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

An efficient implementation of the string method within first-principles molecular dynamics (FPMD) was investigated. This string method was used to determine minimum energy pathways (MEP) connecting two metastable states of a system. A MEP is a path of minimum local energy that connects reactant and product states in configuration space. The adsorption of H 2 on the Si(100) surface was used for analyzing the effectiveness of FPSMD in finding MEPs on a potential energy surface of density functional theory (DFT) quality. The results show that the chemical bond rearrangements that take place in a reaction can be monitored by studying the evolution of the MLWFs along a MEP.

Original languageEnglish (US)
Pages (from-to)3359-3367
Number of pages9
JournalJournal of Chemical Physics
Volume121
Issue number8
DOIs
StatePublished - Aug 22 2004

All Science Journal Classification (ASJC) codes

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

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