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.
|Original language||English (US)|
|Journal||Journal of Chemical Physics|
|State||Published - 2008|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry