Non-perturbative embedding of local defects in crystalline materials

2007/06/30 by Éric Cancès, Eric Cances, Amélie Deleurence +2 · 2 citations
Earth and Planetary Sciences · Engineering · Mathematics · Physics and Astronomy · #Material Science and Thermodynamics #Thermodynamic and Structural Properties of Metals and Alloys #cond-mat.other #math-ph #math.MP #nanoparticles nucleation surface interactions

paper · pdf · doi:10.1088/0953-8984/20/29/294213

13 pages, 4 figures

arxiv created 2008/01/09 · openalex publication_date 2008/06/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

Citations

• Generalized Hartree-Fock theory and the Hubbard model
• Improving the convergence of defect calculations in supercells: Anab initiostudy of the neutral silicon vacancy
• Maximally-localized generalized Wannier functions for composite energy bands
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• The Nonlinear Schrödinger Equation for Orthonormal Functions: Existence of Ground States
• Derivation of Pekar's Polarons from a Microscopic Model of Quantum Crystal