Mean-field models for disordered crystals

DOI10.1016/J.MATPUR.2012.12.003zbMATH Open1290.82015arXiv1203.0402OpenAlexW2002793687MaRDI QIDQ388181FDOQ388181

É. Cancès, M. Lewin, S. Lahbabi

Publication date: 19 December 2013

Published in: Journal de Mathématiques Pures et Appliquées. Neuvième Série (Search for Journal in Brave)

Abstract: In this article, we set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered crystals. The electrons are quantum particles and the nuclei are classical point-like articles 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 of such disordered crystals, for the reduced Hartree-Fock model (rHF). We consider both (short-range) Yukawa and (long-range) Coulomb interactions. In the former case, we prove in addition that the rHF ground state density matrix satisfies a self-consistent equation, and that our model for disordered crystals is the thermodynamic limit of the supercell model.

Full work available at URL: https://arxiv.org/abs/1203.0402

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zbMATH Keywords

density functional theoryelectronic structure[https://portal.mardi4nfdi.de/w/index.php?title=+Special%3ASearch&search=random+Schr%EF%BF%BD%EF%BF%BDdinger+operators&go=Go random Schr��dinger operators]mean-field modelsthermodynamic limitdisordered crystalsHartree-Fock theory

Mathematics Subject Classification ID

Disordered systems (random Ising models, random Schrödinger operators, etc.) in equilibrium statistical mechanics (82B44) Statistical mechanics of crystals (82D25) Statistical mechanics of random media, disordered materials (including liquid crystals and spin glasses) (82D30)

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Cited In (18)

• The reduced Hartree-Fock model with self-generated magnetic fields
• Differential equations of quantum mechanics
• Mean-field model for the junction of two quasi-1-dimensional quantum Coulomb systems
• A new spectral analysis of stationary random Schrödinger operators
• Structural properties of the disordered spherical and other mean field spin models
• QM/MM methods for crystalline defects. I: Locality of the tight binding model
• Coulomb and Riesz gases: The known and the unknown
• A numerical study of the extended Kohn-Sham ground states of atoms
• The reduced Hartree-Fock model for short-range quantum crystals with nonlocal defects
• On Orbital Stability of Ground States for Finite Crystals in Fermionic Schrödinger--Poisson Model
• Title not available (Why is that?)
• Title not available (Why is that?)
• A reduced Hartree–Fock model of slice-like defects in the Fermi sea
• On the reduced Hartree-Fock equations with a small Anderson type background charge distribution
• On an effective equation of the reduced Hartree-Fock theory
• On the dispersion decay for crystals in the linearized Schrödinger-Poisson model
• On stability of ground states for finite crystals in the Schrödinger–Poisson model
• On the linear stability of crystals in the Schrödinger-Poisson model

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