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Energy minimization of mixed argon–xenon microclusters using a genetic algorithm
Author(s) -
Pullan W. J.
Publication year - 1997
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(199706)18:8<1096::aid-jcc13>3.0.co;2-b
Subject(s) - xenon , argon , minification , genetic algorithm , algorithm , energy minimization , energy (signal processing) , computer science , atomic physics , materials science , physics , chemistry , computational chemistry , quantum mechanics , machine learning , programming language
This article describes a parallel real‐coded genetic algorithmimplemented to find global minimum energy structures of microclusters ofnon‐bonded argon and xenon atoms. Using appropriate genetic operators, thegenetic algorithm was able to find minimum energy structures formicroclusters of two to twenty atoms, in all possible combinations of argonand xenon. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 :1096–1111, 1997