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.
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Cites work
- scientific article; zbMATH DE number 3676222 (Why is no real title available?)
- scientific article; zbMATH DE number 48634 (Why is no real title available?)
- scientific article; zbMATH DE number 49526 (Why is no real title available?)
- scientific article; zbMATH DE number 52135 (Why is no real title available?)
- scientific article; zbMATH DE number 3483022 (Why is no real title available?)
- scientific article; zbMATH DE number 3533409 (Why is no real title available?)
- scientific article; zbMATH DE number 3622441 (Why is no real title available?)
- scientific article; zbMATH DE number 1151368 (Why is no real title available?)
- scientific article; zbMATH DE number 3280534 (Why is no real title available?)
- scientific article; zbMATH DE number 3348793 (Why is no real title available?)
- scientific article; zbMATH DE number 3394488 (Why is no real title available?)
- scientific article; zbMATH DE number 2212219 (Why is no real title available?)
- A mountain pass for reacting molecules
- A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
- A positive density analogue of the Lieb-Thirring inequality
- Analysis.
- Caught by disorder. Bound states in random media
- Existence of the thermodynamic limit for disordered quantum Coulomb systems
- Generalized Hartree-Fock theory and the Hubbard model
- Lectures on random Schrödinger operators
- Linear response theory for magnetic Schrödinger operators in disordered media
- On the thermodynamic limit for Hartree-Fock type models
- Proof of the ionization conjecture in a reduced Hartree-Fock model
- Semilinear equations in \({\mathbb{R}}^ N\) without condition at infinity
- The Thomas-Fermi theory of atoms, molecules and solids
- The constitution of matter: existence of thermodynamics for systems composed of electrons and nuclei.
- The energy of some microscopic stochastic lattices
- The thermodynamic limit for a crystal
- The thermodynamic limit of quantum Coulomb systems. II: Applications
Cited in
(24)- 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 orbital stability of ground states for finite crystals in fermionic Schrödinger-Poisson model
- The reduced Hartree-Fock model with self-generated magnetic fields
- Differential equations of quantum mechanics
- A reduced Hartree-Fock model of slice-like defects in the Fermi sea
- Mean-field model for the junction of two quasi-1-dimensional quantum Coulomb systems
- Mean-field electronic structure models for disordered materials
- Convergence rates of supercell calculations in the reduced Hartree-Fock model
- The symmetry of interatomic lattice potentials in general crystal structures. II: The cases of f.c.c., b.c.c. and h.c.p. disordered structures
- Structural properties of the disordered spherical and other mean field spin models
- A new spectral analysis of stationary random Schrödinger operators
- QM/MM methods for crystalline defects. I: Locality of the tight binding model
- A numerical study of the extended Kohn-Sham ground states of atoms
- Coulomb and Riesz gases: The known and the unknown
- The reduced Hartree-Fock model for short-range quantum crystals with nonlocal defects
- scientific article; zbMATH DE number 1984585 (Why is no real title available?)
- A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
- scientific article; zbMATH DE number 1735949 (Why is no real title available?)
- On the crystal ground state in the Schrödinger-Poisson model with point ions
- Disordered crystals from first principles. I: Quantifying the configuration space
- 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 linear stability of crystals in the Schrödinger-Poisson model
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