- A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory
- Barbiellini, B. (Author)
Bansil, A. (Author)
- January 01, 2005
- Type of resource:
- Digital origin:
- born digital
- 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.
- 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
density functional theory (DFT)
spin-resolved pair correlation functions
strongly correlated electrons