Abstract

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.

Notes

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.

Keywords

density functional theory (DFT), spin-resolved pair correlation functions, strongly correlated electrons

Subject Categories

Density functionals, Eigenvalues, Electrons

Disciplines

Physics

Publication Date

2005

Click button above to open, or right-click to save.

Included in

Physics Commons

Share

COinS