期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3088532
关键词
eigenvalues and eigenfunctions; iron; potential energy surfaces; vacancies (crystal)
资金
- Agence Nationale de la Recherche [ANR-05-CIGC-0003]
- Agence Nationale de la Recherche (ANR) [ANR-05-CIGC-0003] Funding Source: Agence Nationale de la Recherche (ANR)
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.
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