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

被引：104

作者：

Cances, E. ^{[1
,2
]}

Legoll, F. ^{[2
,3
]}

Marinica, M. -C. ^{[4
]}

Minoukadeh, K. ^{[1
,2
]}

Willaime, F. ^{[4
]}

机构：

[1] Univ Paris Est, CERMICS, Ecole Ponts, F-77455 Marne La Vallee 2, France

[2] INRIA Rocquencourt, MICMAC Team Project, F-78153 Le Chesnay, France

[3] Univ Paris Est, LAMI, Ecole Ponts, Inst Navier, F-77455 Marne La Vallee 2, France

[4] CEA, DEN, Serv Rech Met Phys, F-91191 Gif Sur Yvette, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 11期

关键词：

eigenvalues and eigenfunctions; iron; potential energy surfaces; vacancies (crystal); NUDGED-ELASTIC-BAND; TEMPERATURE-ACCELERATED DYNAMICS; DETERMINING REACTION PATHS; DISORDERED MATERIALS; MOLECULAR-DYNAMICS; DEFECT MIGRATION; MECHANISMS; CRYSTALLINE; SIMULATION; STATES;

D O I：

10.1063/1.3088532

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：6

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