Projector Self-Consistent DFT+U Using Nonorthogonal Generalised Wannier Functions

Chapter
Part of the Springer Theses book series (Springer Theses)

Abstract

The DFT+U energy functional depends not only on the electronic density and the Hubbard interaction parameters, but additionally on a set of projections which delineate the correlated subspaces.

Keywords

Electric Dipole Moment Axial Ligand Magnetic Dipole Moment Wannier Function Iron Porphyrin 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1. Cavendish LaboratoryTCM Group, University of CambridgeCambridgeUK

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