Action-derived molecular dynamics in the study of rare events.
We present a practical method to generate classical trajectories with fixed initial and final boundary conditions. Our method is based on the minimization of a suitably defined discretized action. The method finds its most natural application in the study of rare events. Its capabilities are illustrated by nontrivial examples. The algorithm lends itself to straightforward parallelization, and when combined with ab initio molecular dynamics it promises to offer a powerful tool for the study of chemical reactions.
Passerone
D
D
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
Parrinello
M
M
D000465:Algorithms; D008962:Models, Theoretical; D008968:Molecular Conformation; D055585:Physical Phenomena; D010825:Physics