Premium
Stochastic construction of reaction paths: A genetic algorithm‐based approach
Author(s) -
Chaudhury Pinaki,
Bhattacharyya S. P.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)76:2<161::aid-qua6>3.0.co;2-6
Subject(s) - maxima and minima , saddle point , saddle , path (computing) , curvature , norm (philosophy) , algorithm , mathematics , computer science , mathematical optimization , geometry , mathematical analysis , political science , law , programming language
A scheme for the stochastic construction of reaction paths is proposed. The scheme exploits the genetic algorithm (GA) for locating the reactant ( R ) and product ( P ) minima as well as the appropriate first‐order saddle point (SP) on the potential energy surface (PES) relevant to the chemical transformation. The reaction path is defined to be the trajectory traced out by the string of highest fitness as it evolves genetically toward the appropriate first‐order saddle point under a specific constraint, starting either from R or P . The fitness contains information about the gradient norm, the square of an energy differential, and may or may not contain information about local curvature. The workability of the scheme is demonstrated with (i) two‐model two‐dimensional surfaces and (ii) a cluster of 14 argon atoms undergoing a conformational change. Salient features of the proposed method are discussed. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 161–168, 2000