Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837
(2015).
ABCluster: the artificial bee colony algorithm for cluster global optimization.
Phys. Chem. Chem. Phys., 17 (37).
S. 24173 - 24182.
CAMBRIDGE:
ROYAL SOC CHEMISTRY.
ISSN 1463-9084
Abstract
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.
Item Type: | Journal Article | ||||||||||||
Creators: |
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URN: | urn:nbn:de:hbz:38-415943 | ||||||||||||
DOI: | 10.1039/c5cp04060d | ||||||||||||
Journal or Publication Title: | Phys. Chem. Chem. Phys. | ||||||||||||
Volume: | 17 | ||||||||||||
Number: | 37 | ||||||||||||
Page Range: | S. 24173 - 24182 | ||||||||||||
Date: | 2015 | ||||||||||||
Publisher: | ROYAL SOC CHEMISTRY | ||||||||||||
Place of Publication: | CAMBRIDGE | ||||||||||||
ISSN: | 1463-9084 | ||||||||||||
Language: | English | ||||||||||||
Faculty: | Faculty of Mathematics and Natural Sciences | ||||||||||||
Divisions: | Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Theoretical Chemistry | ||||||||||||
Subjects: | no entry | ||||||||||||
Uncontrolled Keywords: |
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Refereed: | Yes | ||||||||||||
URI: | http://kups.ub.uni-koeln.de/id/eprint/41594 |
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