Pathfinder: A parallel search algorithm for concerted atomistic events Export

@article{citeulike:2082940, 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.}, author = {Nakano, Aiichiro}, citeulike-article-id = {2082940}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/j.cpc.2006.11.003}, citeulike-linkout-1 = {http://www.sciencedirect.com/science/article/B6TJ5-4MG6PDS-1/2/956d519d0096b3165d1318a85521602c}, day = {15}, doi = {10.1016/j.cpc.2006.11.003}, journal = {Computer Physics Communications}, month = {February}, number = {4}, pages = {292--299}, posted-at = {2007-12-09 16:58:15}, priority = {2}, title = {Pathfinder: A parallel search algorithm for concerted atomistic events}, url = {http://dx.doi.org/10.1016/j.cpc.2006.11.003}, volume = {176}, year = {2007} }

TY - JOUR ID - citeulike:2082940 L3 - citeulike-article-id:2082940 N2 - 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. IS - 4 JF - Computer Physics Communications EP - 299 TI - Pathfinder: A parallel search algorithm for concerted atomistic events VL - 176 SP - 292 AU - Nakano, Aiichiro PY - 2007/02/15/ UR - http://dx.doi.org/10.1016/j.cpc.2006.11.003 ER -