Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques

We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly derived for noncollinear magnetism, is U(1) and SU(2) gauge invariant, and gives rise to nonvanishing exchange-correlation torques. Testing the functional for frustrated antiferromagnetic chromium clusters, the exchange part is shown to perform favorably compared with the far more expensive Slater and optimized effective potentials, and a delicate interplay between exchange and correlation torques is uncovered.

Automated summary

We propose a semilocal exchange-correlation energy functional for noncollinear spin density functional theory, based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly derived for noncollinear magnetism, is U(1) and SU(2) gauge invariant, and produces nonvanishing exchange-correlation torques. Testing the functional on frustrated antiferromagnetic chromium clusters, the exchange part shows favorable performance compared to the more expensive Slater and optimized effective potentials, revealing a delicate interplay between exchange and correlation torques.