ABCluster: the artificial bee colony algorithm for cluster global optimization

作者：Zhang, Jun^*; Dolg, Michael

来源：Physical Chemistry Chemical Physics, 2015, 17(37): 24173-24181.

DOI：10.1039/c5cp04060d

• LENNARD-JONES CLUSTERS
• ELECTRONIC-STRUCTURE
• GENETIC ALGORITHM
• ATOMIC CLUSTERS
• RELAXATION
• POTENTIALS
• EFFICIENT
• EVOLUTION
• GEOMETRY
• ACCURATE

Global optimization of cluster geometries is of fundamental importance in chemistry and an interesting problem in applied mathematics. In this work, we introduce a relatively new swarm intelligence algorithm, i.e. the artificial bee colony (ABC) algorithm proposed in 2005, to this field. It is inspired by the foraging behavior of a bee colony, and only three parameters are needed to control it. We applied it to several potential functions of quite different nature, i.e., the Coulomb-Born-Mayer, Lennard-Jones, Morse, Z and Gupta potentials. The benchmarks reveal that for long-ranged potentials the ABC algorithm is very efficient in locating the global minimum, while for short-ranged ones it is sometimes trapped into a local minimum funnel on a potential energy surface of large clusters. We have released an efficient, user-friendly, and free program "ABCluster'' to realize the ABC algorithm. It is a black-box program for non-experts as well as experts and might become a useful tool for chemists to study clusters.

• 出版日期2015