Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques
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DOI: 10.1103/physrevb.107.165111
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,… read more here.
Keywords: exchange correlation; density; exchange; correlation torques ... See more keywords