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Exact Embedding of Local Defects in Crystals

Presenter
October 1, 2008
Keywords:
  • thermodynamic
MSC:
  • 74A15
Abstract
By means of rigorous thermodynamic limit arguments, we derive a new variational model providing exact embedding of local defects in insulating or semiconducting crystals. A natural way to obtain variational discretizations of this model is to expand the perturbation of the periodic density matrix generated by the defect in a basis of precomputed maximally localized Wannier functions of the host crystal. This approach can be used within any semi-empirical or Density Functional Theory framework. This is a joint work with Eric Cancès and Amélie Deleurence (Ecole Nationale des Ponts et Chaussées, France).