A genetic algorithm based technique for locating first-order saddle point using a gradient dominated recipe

The present paper proposes and tests the workability of a genetic algorithm based search technique for locating the first-order saddle points on the potential energy surfaces of Lennard-Jones clusters with n⩽30. A modified objective function using gradients only is used to locate the saddle points....

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Bibliographic Details
Published in:Chemical physics 2000-03, Vol.253 (2), p.295-303
Main Authors: Chaudhury, Pinaki, Bhattacharyya, S.P., Quapp, W.
Format: Article
Language:English
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Summary:The present paper proposes and tests the workability of a genetic algorithm based search technique for locating the first-order saddle points on the potential energy surfaces of Lennard-Jones clusters with n⩽30. A modified objective function using gradients only is used to locate the saddle points. The cost effectiveness of the proposed method vis-a-vis that of an earlier formulation, where an explicit determination of Hessian eigenvalues was required, is demonstrated. The method could be useful in the construction and the analysis of the reaction paths in complex systems.
ISSN:0301-0104
DOI:10.1016/S0301-0104(00)00010-0