Time-reversible multiple time scale ab initio molecular dynamics

Douglas A. Gibson, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

Abstract

We have developed previously ab initio molecular dynamics (AIMD) algorithms utilizing local molecular wave functions with atom-centered bases. The expense of such methods led us to explore means to employ multiple time step schemes to reduce costs. Herein we report our second implementation of such a scheme. In particular, our previous multiple time step AIMD method has been improved substantially by the implementation of the time-reversible reference system propagator algorithm (RESPA) of Berne and co-workers. The time-reversible version of RESPA treats multiple time steps rigorously without introducing the limitations inherent in our previous non-time-reversible AIMD RESPA implementation. We are thus simultaneously able to obtain substantial additional savings in computer time and to maintain high accuracy, as shown in test calculations on a sodium cluster.

Original languageEnglish (US)
Pages (from-to)13429-13434
Number of pages6
JournalJournal of physical chemistry
Volume97
Issue number51
DOIs
StatePublished - Jan 1 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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