Some improvements of the ART method for finding transition pathways on potential energy surfaces

Details Some improvements of the ART method for finding transition pathways on potential energy surfaces Some improvements of the ART method for finding transition pathways on potential energy surfaces

2008-06-26

arxiv.org/abs/0806.4354v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.3088532

The Activation-Relaxation Technique nouveau (ARTn) is an eigenvector following method for systematic search of saddle points and transition pathways on a given potential energy surface. We propose a variation of this method aiming at improving the efficiency of the local convergence close to the saddle point. We prove the convergence and robustness of this new algorithm. The efficiency of the method is tested in the case of point defects in body centered cubic iron.

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