A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems
Strongly Correlated Electrons
2007-05-23 v1 Superconductivity
Abstract
A 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 LaCuO and NdCuO this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement to the ARPES data.
Cite
@article{arxiv.cond-mat/0505341,
title = {A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems},
author = {V. A. Gavrichkov and M. M. Korshunov and S. G. Ovchinnikov and I. A. Nekrasov and Z. V. Pchelkina and V. I. Anisimov},
journal= {arXiv preprint arXiv:cond-mat/0505341},
year = {2007}
}