Computing Mountain Passes and Transition States

TitleComputing Mountain Passes and Transition States
Publication TypeReport
Year of Publication2002
AuthorsMore', JJ
Date Published05/2002
Other NumbersANL/MCS-P957-0502
Abstract

We propose the elastic string algorithm for computing mountain passes in finite-dimensional problems. We analyze the convergence properties and numerical performance of this algorithm for benchmark problems in chemistry and discretizations of infinite-dimensional variational problems. We show that any limit point of the elastic string algorithm is a path that crosses a critical point at which the Hessian matrix is not positive definite.

PDFhttp://www.mcs.anl.gov/papers/P957.pdf