Global conformation optimization of mixed clusters using a genetic algorithm
The genetic algorithm (M. Iwamatsu, J. Chem. Phys. 112, 10976 (2000)), which combines the space-fixed genetic algorithm of Niesse and Mayne (J. Chem. Phys. 105, 4700 (1996)) with simplex local minimization method is generalized to handle the conformation optimization of binary mixed clusters. This genetic algorithm based on real coding can successfully find the lowest energy structure of mixed argon-xenon alloys ArxXe13-x and confirms the results found by other methods.
conformation optimization mixed cluster genetic algorithm