Multiplet ligand-field theory using Wannier orbitals
We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized Wannier orbitals which describe the low-energy density functional (local-density approximation) band structure of an infinite crystal, e.g., the transition-metal 3d and oxyge...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
9 April 2012
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| In: |
Physical review. B, Condensed matter and materials physics
Year: 2012, Jahrgang: 85, Heft: 16, Pages: 165113 |
| ISSN: | 1550-235X |
| DOI: | 10.1103/PhysRevB.85.165113 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1103/PhysRevB.85.165113 Verlag, Volltext: https://link.aps.org/doi/10.1103/PhysRevB.85.165113 
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| Verfasserangaben: | M.W. Haverkort, M. Zwierzycki, and O.K. Andersen |
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Multiplet ligand-field theory using Wannier orbitals
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