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J Chem Phys. 2012 Nov 21;137(19):194110. doi: 10.1063/1.4766821.

Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry.

Author information

1
Dahlem Center for Complex Quantum Systems, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany.

Abstract

We present a stochastic, swarm intelligence-based optimization algorithm for the prediction of global minima on potential energy surfaces of molecular cluster structures. Our optimization approach is a modification of the artificial bee colony (ABC) algorithm which is inspired by the foraging behavior of honey bees. We apply our modified ABC algorithm to the problem of global geometry optimization of molecular cluster structures and show its performance for clusters with 2-57 particles and different interatomic interaction potentials.

PMID:
23181297
DOI:
10.1063/1.4766821

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