Density functional theory for local defects in crystalline materials

Eric Cancès (1, 2) , Amélie Deleurence (1, 2) , Mathieu Lewin (1, 3)

1 MICMAC - Methods and engineering of multiscale computing from atom to continuum
2 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques, Informatique et Calcul Scientifique
3 AGM - UMR 8088 - Analyse, Géométrie et Modélisation

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.

Mots clés: crystal with a defect; density functional theory; maximally localized Wannier functions

Domaines: Physique mathématique [math-ph]; Autre [cond-mat.other]; Physique Quantique [quant-ph]

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