Journal of Chemical Physics, Vol.118, No.5, 2025-2032, 2003
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 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. (C) 2003 American Institute of Physics.