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

TL;DR

This paper introduces an efficient spin-polarized correction scheme within density functional theory to accurately compute quasi-particle energies, improving the treatment of spin effects in electronic structure calculations.

Contribution

The authors develop a novel method that corrects DFT eigenvalues using spin-resolved pair correlation functions, applicable to systems with localized orbitals and metallic bands.

Findings

Improved accuracy in quasi-particle energy calculations for Cu.

Effective correction scheme for spin-polarized systems.

Applicable to systems with localized and metallic orbitals.

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.