| Abstract: | Calculations are presented of the electronic structure and X‐ray spectra of materials with correlated d‐ and f‐electron states based on the Hubbard model, a real‐space multiple‐scattering formalism and a rotationally invariant local density approximation. Values of the Hubbard parameter are calculated ab initio using the constrained random‐phase approximation. The combination of the real‐space Green's function with Hubbard model corrections provides an efficient approach to describe localized correlated electron states in these systems, and their effect on core‐level X‐ray spectra. Results are presented for the projected density of states and X‐ray absorption spectra for transition metal‐ and lanthanide‐oxides. Results are found to be in good agreement with experiment. |
