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By Roy L. Johnston, H.M. Cartwright, V.J. Gillet, S. Habershon, K.D.M. Harris, B. Hartke, R.L. Johnston, R. Unger, S. Woodley

ISBN-10: 3540402586

ISBN-13: 9783540402589

H. M. Cartwright: An creation to Evolutionary Computation andEvolutionary Algorithms; B. Hartke: software of Evolutionary Algorithms to worldwide Cluster Geometry Optimization; K.D.M. Harris, R.L. Johnston, S. Habershon: program of Evolutionary Computation in constitution resolution from Diffraction information; S. M.

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Hartke The exponentially increasing configuration search space of clusters and the resulting difficulties are also recognized in other areas of theoretical research, for example, in the MD/MC community (although it is usually viewed from a slightly different angle there, under the name of sampling of rare events). For example, several groups noticed that the notorious case of LJ38 is not treated adequately even by some of the standard techniques, and thus more advanced sampling techniques had to be established to overcome these problems [118–120].

Isolated Molecular Clusters . . . . 4 Comparison to Other Methods 5 Current and Future Method Development . . . . . . . . 48 6 References . . . . . . . . . . . . . . 39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39 40 42 43 44 44 . . . . . . . . . . . 45 . . . . . . . . . . . . . . . . 50 Abbreviations AM1 CSA DFT DFTB EA Semiempirical Austin method 1 Conformational space annealing Density functional theory Density-functional-based tight binding Evolutionary algorithm © Springer-Verlag Berlin Heidelberg 2004 34 B.

Once mutation has been performed the fitter of parent and child is selected and the process repeats. There can, of course, be no possibility of applying a crossover operator when the complete population consists of just one solution, so mutation is the only genetic operator available. 2 Population-Based ES An ES operating upon a single individual is prone to getting stuck on a local maximum, leading to a premature end to the calculation. It was recognised that an ES would have more chance of avoiding being trapped at local maxima if it were to operate on a population whose size was greater than 1.

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Applications of Evolutionary Computation in Chemistry by Roy L. Johnston, H.M. Cartwright, V.J. Gillet, S. Habershon, K.D.M. Harris, B. Hartke, R.L. Johnston, R. Unger, S. Woodley


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