Silicon Cluster Optimization Using Competent Genetic Algorithm

Kumara Sastry
Department of General Engineering
ksastry@uiuc.edu
- Guanghua Xiao
Department of Material Science & Engineering
gxiao@uiuc.edu

Abstract:

This paper presents an efficient cluster optimization algorithm. The proposed algorithm uses extended compact genetic algorithm (ECGA), one of the competent genetic algorithms (GAs) coupled with Nelder-Mead simplex local search. The lowest energy structures of silicon clusters with 4-11 atoms have been successfully predicted. The minimum population size and total number of function (potential energy of the cluster) evaluations required to converge to the global optimum with a reliability of 96% have been empirically determined and are ${\mathcal{O}}\left(n^{4.2}\right)$ and ${\mathcal{O}}\left(n^{8.2}\right)$ respectively. The results obtained indicate that the proposed algorithm is highly reliable in predicting globally optimal structures. However, certain efficiency techniques have to be employed for predicting structures of larger clusters to reduce the high computational cost due to function evaluation.