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arxiv: cond-mat/0212619 · v1 · submitted 2002-12-30 · ❄️ cond-mat.mtrl-sci

A Concerted Variational Strategy for Investigating Rare Events

classification ❄️ cond-mat.mtrl-sci
keywords principlepathspointpresentedstrategytransitionvariationalaction
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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.

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