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, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the infinite crystal, e.g. the transition metal 3d and oxygen 2p orbita...
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| Main Authors: | , , |
|---|---|
| Format: | Article (Journal) Chapter/Article |
| Language: | English |
| Published: |
March 8, 2012
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| In: |
Arxiv
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| Online Access: | Verlag, kostenfrei, Volltext: http://arxiv.org/abs/1111.4940
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| Author Notes: | M.W. Haverkort, M. Zwierzycki, and O.K. Andersen |
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