Methods for Finding Saddle Points and Minimum Energy Paths

@inproceedings{HenkelmanMethodsFF,
  title={Methods for Finding Saddle Points and Minimum Energy Paths},
  author={Graeme A Henkelman and G{\'i}sli J{\'o}hannesson and Hannes J{\'o}nsson}
}
The problem of finding minimum energy paths and, in particular, saddle points on high dimensional potential energy surfaces is discussed. Several different methods are reviewed and their efficiency compared on a test problem involving conformational transitions in an island of adatoms on a crystal surface. The focus is entirely on methods that only require the potential energy and its first derivative with respect to the atom coordinates. Such methods can be applied, for example, in plane wave… CONTINUE READING
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