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Inside Cover, Volume 113, Issue 18
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24520
Subject(s) - cover (algebra) , cluster (spacecraft) , computer science , citation , volume (thermodynamics) , order (exchange) , range (aeronautics) , crossover , algorithm , theoretical computer science , combinatorics , physics , library science , mathematics , materials science , artificial intelligence , quantum mechanics , engineering , mechanical engineering , programming language , finance , economics , composite material
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.