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In this article we introduce a generalization of the popular DFT+U methodbased on the extended Hubbard model that includes on-site and inter-siteelectronic interactions. The novel corrective Hamiltonian is designed to studysystems for which electrons are not completely localized on atomic states(according to the general scheme of Mott localization) and hybridizationbetween orbitals from different sites plays an important role. The applicationof the extended functional to archetypal Mott - charge-transfer (NiO) andcovalently bonded insulators (Si and GaAs) demonstrates its accuracy andversatility and the possibility to obtain a unifying and equally accuratedescription for a broad range of very diverse systems.

Extended DFT+U+V method with on-site and inter-site electronic interactions