Research Interests

Reaction Path Finding

It is a known problem that the Nudged Elastic Band (NEB) algorithm for finding reaction paths can sometimes give qualitatively the wrong path, as the path which it finds is highly dependent on the initial guess supplied. I am working with Eric Hontz to develop an eigenvector-following algorithm to generate better initial guess paths for NEB calculations.

Page last modified on March 02, 2013, at 05:38 PM