A dynamical Hubbard approach to the Mott-Hubbard/charge-transfer series of transition-metal monoxides

Electronic correlations beyond static mean-field theories are of fundamental importance in describing complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f orbitals. Here, we generalize our recently introduced dynamical Hubbard approach [1] to the spin-polarized and multi-site case, making it possible to study the spectral properties of the prototypical monoxide series of MnO, FeO, CoO, and NiO. We find excellent agreement with experiments and state-of-the art DFT+DMFT both for the density of states and the spectral function - including band renormalization and spectral weight transfer - paving the way to a numerically efficient and physically transparent treatment of dynamical correlations in realistic systems.