DENSITY-FUNCTIONAL THEORY AND NIO PHOTOEMISSION SPECTRA

The generalization of the local-density-approximation method for the s ystems with strong Coulomb correlations is proposed, which restores th e discontinuity in the one-electron potential as in the exact density functional. The method is based on the model-Hamiltonian approach and allows us to take into account the nonsphericity of the Coulomb and ex change interactions. The calculation scheme could be regarded as a fir st-principle method due to the absence of adjustable parameters. The m ethod was applied to the calculation of the photoemission (x-ray photo emission spectroscopy) and bremsstrahlung isochromat spectra of NiO.