The authors benchmark LDA, LDA+U, QSGW, and DFT+HI methods for RECo5 magnets and propose a penalty functional to make Hund's rule-constrained DFT total energies variational.
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The electronic structure, crystal fields, and magnetic anisotropy in RECo$_5$ magnets
The authors benchmark LDA, LDA+U, QSGW, and DFT+HI methods for RECo5 magnets and propose a penalty functional to make Hund's rule-constrained DFT total energies variational.