Multiplet ligand-field theory using Wannier orbitals

  title={Multiplet ligand-field theory using Wannier orbitals},
  author={Maurits W. Haverkort and Maciej Zwierzycki and Ole Krogh Andersen},
  journal={Physical Review B},
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 orbitals. The spatial extend of our 3d Wannier orbitals (orthonormalized Nth order muffin-tin orbitals) is close to that found for atomic Hartree-Fock orbitals. We define Ligand orbitals as those linear… 
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