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Digitale Medien

Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems (1995)

Mestres, Jordi ; Scuseria, Gustavo E.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 16 (1995), S. 729-742

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: 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.

Zusätzliches Material: 6 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540160609

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