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 language | English |
|---|---|
| Title of host publication | XVIIth International Congress on Mathematical Physics |
| Subtitle of host publication | Aalborg, Denmark, 6-11 August 2012 |
| Publisher | World Scientific Publishing Co. |
| Pages | 549-557 |
| Number of pages | 9 |
| ISBN (Electronic) | 9789814449243 |
| ISBN (Print) | 9789814449236 |
| DOIs | |
| Publication status | Published - 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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