Approximate inclusion of quantum effects in transition path sampling

Dimitri Antoniou, Steven D Schwartz

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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
JournalThe Journal of Chemical Physics
Volume131
Issue number22
DOIs
StatePublished - 2009
Externally publishedYes

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centroids
sampling
inclusions
Sampling
Program processors
degrees of freedom
Sampling Studies

ASJC Scopus subject areas

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

Cite this

Approximate inclusion of quantum effects in transition path sampling. / Antoniou, Dimitri; Schwartz, Steven D.

In: The Journal of Chemical Physics, Vol. 131, No. 22, 224111, 2009.

Research output: Contribution to journalArticle

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