Screening in the finite-temperature reduced Hartree-Fock model

DOI10.1007/S00205-020-01560-0zbMath1471.35246arXiv1810.03342OpenAlexW3045954337MaRDI QIDQ2192400

Antoine Levitt

Publication date: 17 August 2020

Published in: Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1810.03342

zbMATH Keywords

Kohn-Sham density functional theoryHartree-Fock modeldefect charge

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) NLS equations (nonlinear Schrödinger equations) (35Q55) PDEs in connection with quantum mechanics (35Q40) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Existence problems for PDEs: global existence, local existence, non-existence (35A01) Computational molecular dynamics in statistical mechanics (82M37)

Related Items (6)

A robust and efficient line search for self-consistent field iterations ⋮ Body-ordered approximations of atomic properties ⋮ Finite-size effects in response functions of molecular systems ⋮ On an effective equation of the reduced Hartree-Fock theory ⋮ Numerical stability and efficiency of response property calculations in density functional theory ⋮ On the reduced Hartree-Fock equations with a small Anderson type background charge distribution

Uses Software

• Anderson

Cites Work

• Unnamed Item
• Unnamed Item
• The Floquet-Bloch transform and scattering from locally perturbed periodic surfaces
• Locality of the Thomas-Fermi-von Weizsäcker equations
• Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals
• Proof of the ionization conjecture in a reduced Hartree-Fock model
• The dielectric permittivity of crystals in the reduced Hartree-Fock approximation
• A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
• The Thomas-Fermi theory of atoms, molecules and solids
• Thermodynamic limit of crystal defects with finite temperature tight binding
• A positive density analogue of the Lieb-Thirring inequality
• A mathematical formulation of the random phase approximation for crystals
• Numerical quadrature in the Brillouin zone for periodic Schrödinger operators
• Convergence of gradient-based algorithms for the Hartree-Fock equations
• Anderson Acceleration for Fixed-Point Iterations
• A variational formulation of schrödinger-poisson systems in dimension d ≤ 3
• Norm estimates of complex symmetric operators applied to quantum systems
• Quantum Theory of the Dielectric Constant in Real Solids
• On the convergence of SCF algorithms for the Hartree-Fock equations
• Supercell Calculations in the Reduced Hartree–Fock Model for Crystals with Local Defects
• Decay Properties of Spectral Projectors with Applications to Electronic Structure
• A Formula for the Spectral Radius of an Operator
• Dielectric Constant with Local Field Effects Included
• On the thermodynamic limit for Hartree-Fock type models

This page was built for publication: Screening in the finite-temperature reduced Hartree-Fock model