Inside Cover, Volume 113, Issue 18


Abstract

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In order to reliably predict the global minimum structure of a cluster, the corresponding potential energy surface (PES) needs to be explored thoroughly, using efficient global optimization (GO) algorithms. The review by Sven Heiles and Roy L. Johnston on page 2091 describes recent developments and applications of a range of GO algorithms (in particular genetic algorithms (GA) and basin hopping (BH) approaches), coupled with electronic structure methods (especially density functional theory). The cover illustrates a characteristic GA “cut-and-splice” crossover operation and BH-type hops on the cluster potential energy surface.

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