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

B. Barbiellini; A. Bansil

doi:10.1016/j.jpcs.2005.09.014

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

B. Barbiellini·A. Bansil

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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.

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B. Barbiellini, A. Bansil. 2005-05-18. A spin-polarized scheme for obtaining quasi-particle energies within the density functional theory. https://doi.org/10.1016/j.jpcs.2005.09.014

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