Inclusion of effects of self-consistency of the electron density within the LDA+U+SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions

The LDA+U+SO method (local electron density approximation + Coulomb correlations taken into account in the static mean field limit + spin-orbit interaction) has been formulated and implemented in computer codes in the temperature Green’s function formalism in the basis of the Wannier functions. A formula for the approximate inclusion of the effect of self-consistency of the electron density on the parameters of the Hamiltonian has been proposed. It has been shown that the results obtained for NiO, GdNi$_2$, Pu, and US by this method are in good agreement with the results obtained by methods with the complete self-consistency of the electron density.