title: A simplified eigenvector-following technique for locating transition points in an energy landscape.
abstract: We derive an eigenvector-following technique for locating transition points in an N-dimensional energy landscape. A separate Lagrange multiplier is used for each eigendirection to provide maximum flexibility in determining step sizes. In contrast to previous techniques based on a similar approach, we provide a simple algorithm for choosing specific values of these Lagrange multipliers. We demonstrate the robustness of the algorithm using two-dimensional Cerjan-Miller and Adams landscapes. The technique has also been applied to the S(12) molecular cluster.
authors.affiliation: Science and Technology Division, Corning Incorporated, Corning, New York 14831, USA.
authors.forename: John C
authors.initials: JC
authors.lastname: Mauro
authors.forename: Roger J
authors.initials: RJ
authors.lastname: Loucks
authors.forename: Jitendra
authors.initials: J
authors.lastname: Balakrishnan
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical