Existence of minimizers for Kohn-Sham models in quantum chemistry

DOI10.1016/J.ANIHPC.2009.06.003zbMATH Open1186.81138OpenAlexW2094849288MaRDI QIDQ1044397FDOQ1044397

Authors: Arnaud Anantharaman, É. Cancès 

Publication date: 18 December 2009

Published in: Annales de l'Institut Henri Poincaré. Analyse Non Linéaire (Search for Journal in Brave)

Full work available at URL: https://eudml.org/doc/78941

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zbMATH Keywords

concentration-compactnessvariational methodsdensity functional theoryelectronic structureKohn-Sham

Mathematics Subject Classification ID

Schrödinger operator, Schrödinger equation (35J10) PDEs in connection with quantum mechanics (35Q40) Atomic physics (81V45) Molecular physics (81V55) Quantum equilibrium statistical mechanics (general) (82B10)

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Cited In (38)

• Existence of a minimizer for the quasi-relativistic Kohn-Sham model
• The multiconfiguration methods in quantum chemistry: Palais-Smale condition and existence of minimizers.
• Effective Maxwell equations from time-dependent density functional theory
• Existence of Hartree-Fock excited states for atoms and molecules
• Hartree-Fock theory with a self-generated magnetic field
• \({h-P}\) finite element approximation for full-potential electronic structure calculations
• Nonlinear Bound States in a Schrödinger--Poisson System with External Potential
• Mathematical modeling of point defects in materials science
• Differential equations of quantum mechanics
• Large scale \textit{ab-initio} simulations of dislocations
• Introduction to First-Principle Simulation of Molecular Systems
• A variational framework for spectral approximations of Kohn-Sham density functional theory
• New Optimal Control Problems in Density Functional Theory Motivated by Photovoltaics
• A Proximal Gradient Method for Ensemble Density Functional Theory
• Multiscale Analysis and Computation for a Stationary Schrödinger--Poisson System in Heterogeneous Nanostructures
• Local existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics
• A parallel orbital-updating based optimization method for electronic structure calculations
• A numerical study of the extended Kohn-Sham ground states of atoms
• The Kohn-Sham equation for deformed crystals
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
• Adaptive Finite Element Approximations for Kohn--Sham Models
• A singularity-based eigenfunction decomposition for Kohn-Sham equations
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• Dissociation limit in Kohn-Sham density functional theory
• Born-Oppenheimer potential energy surfaces for Kohn-Sham models in the local density approximation
• Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
• Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
• Existence and convergence results for the Galerkin approximation of an electronic density functional
• The microscopic origin of the macroscopic dielectric permittivity of crystals: A mathematical viewpoint
• Symmetry breaking and the generation of spin ordered magnetic states in density functional theory due to Dirac exchange for a hydrogen molecule
• SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature
• Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations
• 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 derivation of the Poisson-Boltzmann equation
• Existence and nonexistence of HOMO-LUMO excitations in Kohn-Sham density functional theory
• Numerical analysis of finite dimensional approximations of Kohn-Sham models

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