A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems

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dc.creatorGavrichkov, V. A.
dc.creatorKorshunov, M. M.
dc.creatorOvchinnikov, S. G.
dc.creatorNekrasov, I. A.
dc.creatorPchelkina, Z. V.
dc.creatorAnisimov, V. I.
dc.date2005-05-13
dc.date.accessioned2026-07-07T06:25:18Z
dc.date.available2026-07-07T06:25:18Z
dc.descriptionA novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within multiband Hubbard model is calculated by the Generalized Tight-Binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster (unit cell) with perturbation treatment of the intercluster hopping and interactions. For undoped La$_2$CuO$_4$ and Nd$_2$CuO$_4$ this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement to the ARPES data.
dc.identifierhttps://arxiv.org/abs/cond-mat/0505341
dc.identifierhttp://arxiv.org/abs/cond-mat/0505341
dc.identifierPhys. Rev. B 72, 165104 (2005) [URL: http://link.aps.org/abstract/PRB/v72/e165104]
dc.identifierdoi:10.1103/PhysRevB.72.165104
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/96799
dc.subjectStrongly Correlated Electrons
dc.subjectSuperconductivity
dc.titleA new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems
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