Action-derived molecular dynamics in the study of rare events

Preprint

11 April 2001

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0104204

Abstract

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 non-trivial examples. The algorithm lends itself to straightforward parallelization, and when combined with molecular dynamics (MD) it promises to offer a powerful tool for the study of chemical reactions.

Keywords

DISCRETIZED ACTION
MOLECULAR DYNAMICS
CHEMICAL REACTIONS
DERIVED MOLECULAR
PRACTICAL METHOD
ACTION DERIVED
STUDY OF RARE
RARE EVENTS
ALGORITHM

All Related Versions

Version 1, 2001-04-11, ArXiv
Published version: Physical Review Letters, 87 (10), 108302.

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