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

✍ Scribed by Jordi Mestres; Gustavo E. Scuseria

• Publisher: John Wiley and Sons
• Year: 1995
• Tongue: English
• Weight: 1015 KB
• Volume: 16
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540160609

✦ Synopsis

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 C , 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.