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