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Title of article :
Pathfinder: A parallel search algorithm for concerted atomistic events Original Research Article
Author/Authors :
Aiichiro Nakano، نويسنده ,
Issue Information :
دوهفته نامه با شماره پیاپی سال 2007
Pages :
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Abstract :
An algorithm has been designed to search for the escape paths with the lowest activation barriers when starting from a local minimum-energy configuration of a many-atom system. The pathfinder algorithm combines: (1) a steered eigenvector-following method that guides a constrained escape from the convex region and subsequently climbs to a transition state tangentially to the eigenvector corresponding to the lowest negative Hessian eigenvalue; (2) discrete abstraction of the atomic configuration to systematically enumerate concerted events as linear combinations of atomistic events; (3) evolutionary control of the population dynamics of low activation-barrier events; and (4) hybrid task + spatial decompositions to implement massive search for complex events on parallel computers. The program exhibits good scalability on parallel computers and has been used to study concerted bond-breaking events in the fracture of alumina.
Keywords :
molecular dynamics , Parallel computing , Transition state theory
Journal title :
Computer Physics Communications
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Link To Document :