Exact-Exchange Spin-Current Density-Functional Theory

TL;DR

This paper introduces an exact-exchange spin-current density-functional theory (SCDFT) that explicitly accounts for spin-current effects, providing a comprehensive framework for magnetic and spin property calculations, demonstrated on an oxygen atom in a magnetic field.

Contribution

It presents the first exact-exchange Kohn-Sham formalism based on SCDFT that includes spin-current effects, extending standard current spin-density-functional theory.

Findings

Successfully applied to an oxygen atom in a magnetic field

Provides a general framework for magnetic and spin property calculations

Enhances the accuracy of spin-current related predictions

Abstract

A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the density current, which are considered in standard current spin-density-functional theory. An exact exchange Kohn-Sham formalism based on SCDFT is presented, which represents a general framework for the treatment of magnetic and spin properties. As illustration an oxygen atom in a magnetic field is treated with the new approach.