Inclusion of Effects of Self-Consistency of the Electron Density within the LDA plus U plus SO Method Implemented in the Temperature Green's Function Formalism in the Basis of the Wannier Functions

摘要

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, GdNi2, 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.