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We present a new variational model for computing the electronic first-orderdensity matrix of a crystalline material in presence of a local defect. Anatural way to obtain variational discretizations of this model is to expandthe difference Q between the density matrix of the defective crystal and thedensity matrix of the perfect crystal, in a basis of precomputed maximallylocalized Wannier functions of the reference perfect crystal. This approach canbe used within any semi-empirical or Density Functional Theory framework.

Non-perturbative embedding of local defects in crystalline materials