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Global optimization
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DOI：10.1002/wcms.70.png)
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Abstract
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The current status of global optimization in computational molecular science is characterized in this article by focusing on one particular area, evolutionary algorithms applied to cluster structure optimization. Other algorithms and application areas are also mentioned briefly, indicating a widespread use of global optimization techniques in every conceivable branch of computational molecular science. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 879-887 DOI: 10.1002/wcms.70
Keywords:
CRYSTAL-STRUCTURE PREDICTION
LENNARD-JONES CLUSTERS
FEMTOSECOND QUANTUM CONTROL
LATTICE-SEARCHING METHOD
GENETIC ALGORITHM
GEOMETRY OPTIMIZATION
ENERGY LANDSCAPES
FLEXIBLE MOLECULES
CONFORMATIONAL-ANALYSIS
SILICON CLUSTERS
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27
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