The geometric minimum action method for computing minimum energy paths.
نویسندگان
چکیده
An algorithm is proposed to calculate the minimum energy path (MEP). The algorithm is based on a variational formulation in which the MEP is characterized as the curve minimizing a certain functional. The algorithm performs this minimization using a preconditioned steepest-descent scheme with a reparametrization step to enforce a constraint on the curve parametrization.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 128 6 شماره
صفحات -
تاریخ انتشار 2008