A concerted variational strategy for investigating rare events

A strategy for finding transition paths connecting two stable basins is presented. The starting point is the Hamilton principle of stationary action; we show how it can be transformed into a minimum principle through the addition of suitable constraints like energy conservation. Methods for improvin...

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Bibliographic Details
Published in:The Journal of chemical physics 2003-02, Vol.118 (5), p.2025-2032
Main Authors: Passerone, Daniele, Ceccarelli, Matteo, Parrinello, Michele
Format: Article
Language:English
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Summary:A strategy for finding transition paths connecting two stable basins is presented. The starting point is the Hamilton principle of stationary action; we show how it can be transformed into a minimum principle through the addition of suitable constraints like energy conservation. Methods for improving the quality of the paths are presented: for example, the Maupertuis principle can be used for determining the transition time of the trajectory and for coming closer to the desired dynamic path. A saddle point algorithm (conjugate residual method) is shown to be efficient for reaching a “true” solution of the original variational problem.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1533783