title: Approximate inclusion of quantum effects in transition path sampling.
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.
authors.affiliation: Department of Biophysics, Albert Einstein College of Medicine, 1300 Morris Park Ave., Bronx, New York 10461, USA.
authors.forename: Dimitri
authors.initials: D
authors.lastname: Antoniou
authors.forename: Steven D
authors.initials: SD
authors.lastname: Schwartz
mesh_terms: D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory