Universität zu Köln

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

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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:	Creators Email ORCID ORCID Put Code Zhang, Jun UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
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:	Keywords Language LENNARD-JONES CLUSTERS; ELECTRONIC-STRUCTURE; GENETIC ALGORITHM; ATOMIC CLUSTERS; RELAXATION; POTENTIALS; EFFICIENT; EVOLUTION; GEOMETRY; ACCURATE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/41594