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The Hubbard dimmer: a case study crossing the bridge between DFT and strongly correlated systems

Other TitlesEl dimero de Hubbard: un caso de estudio que enlaza DFT y los sistemas fuertemente correlacionados
AuthorsCarrascal, Diego
AdvisorFerrer, Jaime
Issue Date2015
PublisherUniversidad de Oviedo
AbstractThe use of Density Functional Theory (DFT) has become a standard procedure in the recent years for the simulation of nanostructures. However it is well known that DFT suffers from severe limitations when covering the description of strongly correlated systems for which those approximations are not good. Strongly correlated systems can be described by means of tight-binding models. Such models are much simpler than the more realistic real-space models as they depend on few parameters and in some cases can be solved algebraically. The first three chapters of this thesis are devoted to the use of the DFT machinery to the description of such lattice models in order to assess the true limitations when DFT is applied to strongly correlated systems. The fourth and fifth chapters are oriented to the direct application of DFT to the study of two different and interesting problems: the search of molecular magnets with large magnetic anisotropy energy (MAE) and the study of molecular junctions using graphene leads.
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