Theoretical Chemistry Accounts

, Volume 112, Issue 1, pp 7–15 | Cite as

Structural optimization of atomic clusters by tabu search in descriptor space



We devised a new algorithm – tabu search in descriptor space – for searching the global energy minimum structure of atomic clusters. In each cycle, the algorithm generates many cluster structures randomly, transforms them to a standard form by “symmetrization of interatomic distances”, and calculates structural descriptors for each. Clusters are then screened according to a model energy obtained by interpolation in descriptor space, and only a small fraction (10% or less) are retained for energy evaluation. This cycle is repeated many times. In a final step, clusters are sorted by increasing energy and optimized by conjugate gradient. This method requires between 10 and a 100 times fewer energy evaluations than a good genetic algorithm for locating the global minimum of n-atom clusters (n<35) described by a Lennard-Jones potential. It seems a very promising method for global optimization on energy surfaces calculated by first-principles.


Global optimization Tabu search Lennard-Jones Clusters Structure 


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This work was supported by Research Corporation and the Natural Sciences and Engineering Research Council of Canada.

Copyright information

© Springer-Verlag Berlin Heidelberg 2004

Authors and Affiliations

  1. 1.Department of ChemistryYork UniversityCanada

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