Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems
- 1 June 1995
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 16 (6) , 729-742
- https://doi.org/10.1002/jcc.540160609
Abstract
A Genetic Algorithm for Geometry Optimizations (GALGO) program has been developed to study the efficiency of this method of finding global minimum structures. Using a semiempirical tight‐binding potential, the behavior of different genetic algorithm (GA) operators has been tested for the linear chain isomer of a C8 cluster. An optimum set of parameters for the GA operators is proposed for this problem and afterward is used to obtain the global minimum structure of rare‐gas atomic clusters of up to 13 atoms using the 12–6 Lennard‐Jones interatomic pair potential. © 1995 by John Wiley & Sons, Inc.Keywords
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