Artículo de revista
Diversity driven unbiased search of minimum energy cluster configurations
Fecha
2009Registro en:
Journal of Physics Condensed Matter, Volumen 21, Issue 8, 2018,
09538984
1361648X
10.1088/0953-8984/21/8/084209
Autor
Rogan Castillo, José
Ramírez, Max
Muñoz, Víctor
Valdivia Hepp, Juan
García, Griselda
Ramírez, Ricardo
Kiwi Tichauer, Miguel
Institución
Resumen
The determination of the spatial distributions that atoms adopt to form condensed matter is a problem of crucial importance, since most physical properties depend on the atomic arrangement. This is especially relevant for clusters, where periodicity is nonexistent. Several optimization procedures have been implemented to tackle this problem, with ever increasing success. Here we put forward a search scheme which preserves as large a diversity as allowed by the use of phenomenological potentials, generating in an unbiased fashion a bank of configurations to be explored; a procedure we denominate diversity driven unbiased search (DDUS). It consists in the generation, using phenomenological potentials, of a data bank of putative minima rather than a single, or just a few, configurations which are based on the conformational space annealing method (CSA). All of the configurations in the bank are thereafter refined by means of DFT computations. Certainly, in spite of our efforts to generate