Format

Send to

Choose Destination
J Chem Phys. 2009 Mar 21;130(11):114711. doi: 10.1063/1.3088532.

Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces.

Author information

1
CERMICS, Ecole des Ponts, Universite Paris-Est, 6 et 8 Avenue Blaise Pascal, 77455 Marne-la-Vallee Cedex 2, France. cances@cermics.enpc.fr

Abstract

The activation-relaxation technique nouveau is an eigenvector following method for systematic search of saddle points and transition pathways on a given potential energy surface. We propose a variation in this method aiming at improving the efficiency of the local convergence close to the saddle point. The efficiency of the method is demonstrated in the case of point defects in body centered cubic iron. We also prove the convergence and robustness of a simplified version of this new algorithm.

PMID:
19317559
DOI:
10.1063/1.3088532

Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center