Implementation of the bisection sampling method in path integral simulations.
A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.
Major
Dan Thomas
DT
Department of Chemistry, University of Minnesota, Minneapolis, MN 55455, USA. major@chem.umn.edu
Gao
Jiali
J
D000465:Algorithms; D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D015233:Models, Statistical; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D012494:Sampling Studies
D011108:Polymers