Title
A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory
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.
Keywords
density functional theory (DFT), spin-resolved pair correlation functions, strongly correlated electrons
Subject Categories
Density functionals, Eigenvalues, Electrons
Disciplines
Physics
Publication Date
2005
Permanent URL
Recommended Citation
Barbiellini, B. and Bansil, A., "A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory" (2005). Physics Faculty Publications. Paper 12. http://hdl.handle.net/2047/d20000365
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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.