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A Concerted Variational Strategy for Investigating Rare Events

Materials Science 2009-11-07 v1

Abstract

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.

Keywords

Cite

@article{arxiv.cond-mat/0212619,
  title  = {A Concerted Variational Strategy for Investigating Rare Events},
  author = {Daniele Passerone and Matteo Ceccarelli and Michele Parrinello},
  journal= {arXiv preprint arXiv:cond-mat/0212619},
  year   = {2009}
}

Comments

3 figures, accepted for publication in Journal of Chemical Physics