Abstract.
This article describes the application of a genetic algorithm for the structural optimization of 19–50-atom clusters bound by medium-range and short-range Morse pair potentials. The GA is found to be efficient and reliable for finding the geometries corresponding to the previously published global minima [Doye JPK, Wales DJ (1997) J Chem Soc Faraday Trans 93: 4233]. Using the genetic algorithm, only a relatively small number of energy evaluations and minimizations are required to find the global minima. By contrast, a simple random search algorithm often cannot find the global minima of the larger clusters, even after many thousands of searches.
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Received: 27 October 1999 / Accepted: 7 December 1999 / Published online: 19 April 2000
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Roberts, C., Johnston, R. & Wilson, N. A genetic algorithm for the structural optimization of Morse clusters. Theor Chem Acc 104, 123–130 (2000). https://doi.org/10.1007/s002140000117
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DOI: https://doi.org/10.1007/s002140000117