A local exchange-correlation potential for the spin polarized case. i

TLDR

The local density theory of Hohenberg, Kohn, and Sham is extended to the spin‑polarized case. The authors derive a spin‑dependent one‑electron potential from total‑energy calculations with a bubble dielectric function and test it by computing the momentum‑dependent spin susceptibility of an electron gas. The potential is well represented by an analytic expression analogous to a shifted and rescaled spin‑dependent Slater potential; it yields spin‑susceptibility results that agree with other calculations and experiments, and should aid split‑band calculations of magnetic materials.

Abstract

The local density theory is developed by Hohenberg, Kohn and Sham is extended to the spin polarized case. A spin dependent one- electron potential pertinent to ground state properties is obtained from calculations of the total energy per electron made with a 'bubble' (or random phase) type of dielectric function. The potential is found to be well represented by an analytic expression corresponding to a shifted and rescaled spin dependent Slater potential. To test this potential the momentum dependent spin susceptibility of an electron gas is calculated. The results compare favourably with available information from other calculations and from experiment. The potential obtained in this paper should be useful for split band calculations of magnetic materials.