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Sven Heiles and Roy L. Johnston Global optimization of clusters using electronic structure methods International Journal of Quantum Chemistry 113

Version of Record online: 18 MAY 2013 | DOI: 10.1002/qua.24462

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The development of more powerful global search algorithms and increasingly efficient electronic structure methods over the past decade, coupled with significant enhancements in computer power, has facilitated the exploration of clusters and nanoparticles at relatively high levels of theory. This review describes the implementation and application of global optimization algorithms to search for global minimum cluster structures directly using electronic structure methods. These methods are critically compared with search algorithms using empirical potentials and possible future trends are discussed.

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