A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory
Originally posted at http://arxiv.org/abs/cond-mat/0505433v1. Preprint of an article published in Journal of Physics and Chemistry of Solids, v.66 no.12, 2005.
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy of a majority or minority spin electron resulting from its interaction with the associated exchange and correlation holes by using appropriate spin-resolved pair correlation functions. A version of the method for treating systems with localized orbitals, including the case of partially filled metallic bands, is considered. Illustrative results on Cu are presented.
B. Barbiellini and A. Bansil. "A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory" 2005
Available at: http://works.bepress.com/bbarbiellini/11