Approximate inclusion of quantum effects in transition path sampling

Dimitri Antoniou, Steven D. Schwartz

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


We propose a method for incorporating nuclear quantum effects in transition path sampling studies of systems that consist of a few degrees of freedom that must be treated quantum mechanically, while the rest are classical-like. We used the normal mode centroid method to describe the quantum subsystem, which is a method that is not CPU intensive but still reasonably accurate. We applied this mixed centroid/classical transition path sampling method to a model system that has nontrivial quantum behavior, and showed that it can capture the correct quantum dynamical features.

Original languageEnglish (US)
Article number224111
JournalJournal of Chemical Physics
Issue number22
StatePublished - 2009

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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