Non-perturbative embedding of local defects in crystalline materials

Abstract

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.

13 pages, 4 figures

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• Analysis of Boundary Conditions for Crystal Defect Atomistic Simulations
• Generalised Weyl theorems and spectral pollution in the Galerkin method
• The nonlinear Schrödinger equation for orthonormal functions: I. Existence of ground states
• Some contributions to many-body quantum mathematics
• QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model
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• Thermodynamic Limits of Electronic Systems