Density functional theory for local defects in crystalline materials
Résumé
We present a new variational model for computing the perturbation of the electronic first-order density matrix generated by a defect in a crystalline material. A natural way to obtain variational discretizations of this model is to expand the perturbation in a basis of precomputed maximally localized Wannier functions of the reference perfect crystal. This approach can be used within any semi-empirical or Density Functional Theory framework.
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