Global optimization of silicon nanoclusters

Autor:	Stefan Sertl, Th. Frauenheim, Michael Dellnitz, I. Chaudhuri, Zoltán Hajnal
Rok vydání:	2004
Předmět:	Physics Branch and bound Dynamical systems theory Computation General Physics and Astronomy Surfaces and Interfaces General Chemistry Fixed point Condensed Matter Physics Topology Surfaces Coatings and Films Nanoclusters Maxima and minima Nonlinear system Computational chemistry Global optimization
Zdroj:	Applied Surface Science. 226:108-113
ISSN:	0169-4332
DOI:	10.1016/j.apsusc.2003.11.007
Popis:	A new method is presented for the computation of the lowest energy configurations of atomic clusters. It is based on recently developed set oriented numerical algorithms for the global optimization of nonlinear functions. Its underlying idea is to combine multilevel subdivision techniques for the computation of fixed points of dynamical systems with well-known branch and bound methods. We describe how this method can be used to find global minima of silicon nanoclusters in the self-consistent charge tight-binding-density-functional (SCC-DFTB) energy surface. Due to the insufficient experimental evidence of structures of silicon clusters, local minima that are near to the global minimum, are also important.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::cf3ab2fd8f4c7f10aa5f9190d5be8cea https://doi.org/10.1016/j.apsusc.2003.11.007 Zobrazit plný text záznamu Full Text from ScienceDirect