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

Title:
A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory
Creator:
Barbiellini, B. (Author)
Bansil, A. (Author)
Language:
English
Publisher:
January 01, 2005
Type of resource:
Text
Genre:
Texts
Format:
electronic
Digital origin:
born digital
Abstract/Description:
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.
Comments:
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.
Subjects and keywords:
Density functionals
Eigenvalues
Electrons
density functional theory (DFT)
spin-resolved pair correlation functions
strongly correlated electrons
Physics

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