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Mean-field electronic structure models for disordered materials

  • INRIA Institut National de Recherche en Informatique et en Automatique
  • CY Cergy Paris Université

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

2 Citations (Scopus)

Abstract

We set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered quantum systems. We then use these tools to study a specific mean-field model (reduced Hartree-Fock, rHF) for a disordered crystal where the nuclei are classical particles whose positions and charges are random. We prove the existence of a minimizer of the energy per unit volume and the uniqueness of the ground state density. For (short-range) Yukawa interactions, we prove in addition that the rHF ground state density matrix satis_es a self-consistent equation, and that our model is the thermodynamic limit of the supercell model.

Original languageEnglish
Title of host publicationXVIIth International Congress on Mathematical Physics
Subtitle of host publicationAalborg, Denmark, 6-11 August 2012
PublisherWorld Scientific Publishing Co.
Pages549-557
Number of pages9
ISBN (Electronic)9789814449243
ISBN (Print)9789814449236
DOIs
Publication statusPublished - 1 Jan 2013

Keywords

  • Density functional theory
  • Disordered crystals
  • Electronic structure
  • Hartree-Fock theory
  • Mean-field models
  • Random Schrödinger operators
  • Thermodynamic limit

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