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.

arXiv comment6 pages, 3 figures, to appear in J. Phys. Chem. Solids

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• The GW method
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• Renormalization of f-levels away from the Fermi energy in electron excitation spectroscopies: Density functional results of Nd${}_{2-x}$Ce${}_x$CuO${}_4$
• Critical role of magnetic moments on lattice dynamics in YBa${}_2$Cu${}_3$O${}_6$