Some improvements of the ART method for finding transition pathways on potential energy surfaces - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2009

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

Résumé

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.

Dates et versions

hal-00407176 , version 1 (23-07-2009)

Identifiants

Citer

E. Cancès, Frédéric Legoll, M. -C. Marinica, K. Minoukadeh, F. Willaime. Some improvements of the ART method for finding transition pathways on potential energy surfaces. The Journal of Chemical Physics, 2009, 130, pp.114711. ⟨10.1063/1.3088532⟩. ⟨hal-00407176⟩
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