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A Concerted Variational Strategy for Investigating Rare Events

Daniele Passerone·Matteo Ceccarelli·Michele Parrinello
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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.

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Daniele Passerone, Matteo Ceccarelli, Michele Parrinello. 2002-12-30. A Concerted Variational Strategy for Investigating Rare Events. https://doi.org/10.1063/1.1533783

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