Diversity driven unbiased search of minimum energy cluster configurations
Author
dc.contributor.author
Rogan Castillo, José
Author
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Ramírez, Max
Author
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Muñoz, Víctor
Author
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Valdivia Hepp, Juan
Author
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García, Griselda
Author
dc.contributor.author
Ramírez, Ricardo
Author
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Kiwi Tichauer, Miguel
Admission date
dc.date.accessioned
2018-12-20T14:12:17Z
Available date
dc.date.available
2018-12-20T14:12:17Z
Publication date
dc.date.issued
2009
Cita de ítem
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Journal of Physics Condensed Matter, Volumen 21, Issue 8, 2018,
Identifier
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09538984
Identifier
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1361648X
Identifier
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10.1088/0953-8984/21/8/084209
Identifier
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https://repositorio.uchile.cl/handle/2250/154714
Abstract
dc.description.abstract
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