Non-perturbative embedding of local defects in crystalline materials

Date
Authors
Cances, Eric
Deleurence, Amelie
Lewin, Mathieu
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Description
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.
Comment: 13 pages, 4 figures
Keywords
Condensed Matter - Other Condensed Matter, Mathematical Physics
Citation
Collections