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Path integral theory: An improved simulation for the forces in semiclassic systems
Author(s) -
Morales Juan J.
Publication year - 1993
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/jcc.540140614
Subject(s) - table (database) , path (computing) , path integral formulation , range (aeronautics) , cluster (spacecraft) , quantum , computer science , statistical physics , mathematics , physics , data mining , quantum mechanics , engineering , programming language , aerospace engineering
A method is proposed for calculating the forces in path integral theory and tested on semiclassic systems. It takes the range of the classic and quantum interactions into account and uses a second table within the neighbors table for the nearest neighbors. This method is found to be much more efficient than either the standard direct method or the traditional neighbors table, the efficiency increasing with the size of the system. The method can also be applied to clusters whose interaction centers are much farther apart than the distances between two consecutive members of the cluster. © 1993 John Wiley & Sons, Inc.