Spin-dependent interactions in orbital-density-dependent functionals: Noncollinear Koopmans spectral functionals
Antimo Marrazzo,
Nicola Colonna
Abstract:The presence of spin-orbit coupling or noncollinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop noncollinear Koopmans-compliant functionals based on Wannier functions and density-functional perturbation theory, targeting accurate spectral properties in the quasiparticle approximation. Our noncollinear Koopmans-compliant theory involves functionals of four-component orbital densities that can be ob… Show more
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