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Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2008

Non-perturbative embedding of local defects in crystalline materials

Résumé

We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the difference Q between the density matrix of the defective crystal and the density matrix of the perfect crystal, 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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Dates et versions

hal-00152223 , version 1 (06-06-2007)
hal-00152223 , version 2 (09-01-2008)

Identifiants

  • HAL Id : hal-00152223 , version 2

Citer

Eric Cancès, Amélie Deleurence, Mathieu Lewin. Non-perturbative embedding of local defects in crystalline materials. Journal of Physics: Condensed Matter, 2008, 20, pp.294213. ⟨hal-00152223v2⟩
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