Density-functional theory for systems with noncollinear spin: orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer

TL;DR

This paper develops a new class of orbital-dependent exchange-correlation potentials for noncollinear spin-density-functional theory, applying them to the Hubbard dimer and comparing their performance to existing methods.

Contribution

It introduces a self-consistent orbital-dependent xc potential based on the OEP formalism and STLS-inspired correlation, tailored for noncollinear spin systems.

Findings

STLS-based xc potentials outperform other methods in total energies.

The approach accurately captures densities and magnetizations.

Effective in weakly to moderately correlated regimes.

Abstract

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange potential - generalized to the noncollinear case - correlation effects are added via a self-consistent procedure inspired by the Singwi-Tosi-Land-Sjolander (STLS) method. The orbital-dependent xc potentials are applied to the Hubbard dimer in uniform and noncollinear magnetic fields and compared to exact diagonalization and to the Bethe-ansatz local spin-density approximation. The STLS gives the overall best performance for total energies, densities and magnetizations, particularly in the weakly to moderately correlated regime.