Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces.
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.
Cancès
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CERMICS, Ecole des Ponts, Universite Paris-Est, 6 et 8 Avenue Blaise Pascal, 77455 Marne-la-Vallee Cedex 2, France. cances@cermics.enpc.fr
Legoll
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Marinica
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Minoukadeh
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Willaime
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