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Theoretical and practical aspects of the convergence properties of the dynamically defined reaction path method
Author(s) -
Dömötör Gy.,
Bán M.I.,
Stachó L. L.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199602)17:3<289::aid-jcc3>3.0.co;2-r
Subject(s) - convergence (economics) , path (computing) , simple (philosophy) , computer science , computation , mathematical theory , foundation (evidence) , mathematics , work (physics) , mathematical model , mathematical optimization , calculus (dental) , algorithm , mechanical engineering , medicine , philosophy , statistics , physics , archaeology , epistemology , quantum mechanics , dentistry , engineering , economics , history , programming language , economic growth
Abstract In spite of much work on path‐following methods, a solid mathematical foundation (especially convergence conditions and their practical measures) are lacking in most cases. In our previous articles the general theory of a new global searching procedure, the dynamically defined reaction path (DDRP) method, its rigorous mathematical formulation, the algorithm, a practical computation program, and some applications to abstract mathematical functions and simple chemical examples have been presented. In this article we give a short theoretical description and some practical criteria and measures for the convergence of the method and illustrate the principles and uses by numerical mathematical and chemical examples. © 1996 by John Wiley & Sons, Inc.