A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems
V. A. Gavrichkov, M. M. Korshunov, S. G. Ovchinnikov, I. A. Nekrasov, Z. V. Pchelkina, V. I. Anisimov
Abstract
A novel hybrid scheme is proposed. The 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 La2CuO4 and Nd2CuO4 this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement to the ARPES data.
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