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).