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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… Click to show full abstract
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, 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 favor-ably compared to the far more expensive Slater and optimized effective potentials, and a delicate interplay between exchange and correlation torques is uncovered.
Journal Title: Physical Review B
Year Published: 2023
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