A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory

摘要

We discuss an efficient scheme for obtaining spin-polarized quasi-particleexcitation energies within the general framework of the density functionaltheory (DFT). Our approach is to correct the DFT eigenvalues via theelectrostatic energy of a majority or minority spin electron resulting from itsinteraction with the associated exchange and correlation holes by usingappropriate spin-resolved pair correlation functions. A version of the methodfor treating systems with localized orbitals, including the case of partiallyfilled metallic bands, is considered. Illustrative results on Cu are presented.