Density functional theory for local defects in crystalline materials - Archive ouverte HAL
Pré-Publication, Document De Travail Année : 2007

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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Dates et versions

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

Identifiants

  • HAL Id : hal-00152223 , version 1

Citer

Eric Cancès, Amélie Deleurence, Mathieu Lewin. Density functional theory for local defects in crystalline materials. 2007. ⟨hal-00152223v1⟩

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