Existence of minimizers for Kohn-Sham models in quantum chemistry
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Publication:1044397
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Cites work
- scientific article; zbMATH DE number 3658507 (Why is no real title available?)
- scientific article; zbMATH DE number 3719745 (Why is no real title available?)
- scientific article; zbMATH DE number 49526 (Why is no real title available?)
- scientific article; zbMATH DE number 193842 (Why is no real title available?)
- scientific article; zbMATH DE number 3622441 (Why is no real title available?)
- scientific article; zbMATH DE number 1223562 (Why is no real title available?)
- scientific article; zbMATH DE number 3225025 (Why is no real title available?)
- Analysis.
- Le problème de Dirichlet pour les équations elliptiques du second ordre à coefficients discontinus
- Multiple Integrals in the Calculus of Variations and Nonlinear Elliptic Systems. (AM-105)
- Nonconvex minimization problems
- On the thermodynamic limit for Hartree-Fock type models
- Solutions of Hartree-Fock equations for Coulomb systems
- The concentration-compactness principle in the calculus of variations. The locally compact case. II
Cited in
(44)- On an effective equation of the reduced Hartree-Fock theory
- A parallel orbital-updating based optimization method for electronic structure calculations
- Dissociation limit in Kohn-Sham density functional theory
- Large scale \textit{ab-initio} simulations of dislocations
- Existence of a minimizer for the quasi-relativistic Kohn-Sham model
- The microscopic origin of the macroscopic dielectric permittivity of crystals: A mathematical viewpoint
- A singularity-based eigenfunction decomposition for Kohn-Sham equations
- \({h-P}\) finite element approximation for full-potential electronic structure calculations
- A variational framework for spectral approximations of Kohn-Sham density functional theory
- Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations
- Multiscale Analysis and Computation for a Stationary Schrödinger--Poisson System in Heterogeneous Nanostructures
- Existence of Hartree-Fock excited states for atoms and molecules
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- On derivation of the Poisson-Boltzmann equation
- On the reduced Hartree-Fock equations with a small Anderson type background charge distribution
- Hartree-Fock theory with a self-generated magnetic field
- Spectral quadrature method for accurate \(\mathcal{O}(N)\) electronic structure calculations of metals and insulators
- A mathematical analysis of the GW\(^0\) method for computing electronic excited energies of molecules
- Existence and nonexistence of HOMO-LUMO excitations in Kohn-Sham density functional theory
- Existence of minimizers for Kohn-Sham within the local spin density approximation
- Nonlinear Bound States in a Schrödinger--Poisson System with External Potential
- Differential equations of quantum mechanics
- Local existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics
- Symmetry breaking and the generation of spin ordered magnetic states in density functional theory due to Dirac exchange for a hydrogen molecule
- A proximal gradient method for ensemble density functional theory
- Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
- Existence and convergence results for the Galerkin approximation of an electronic density functional
- Mathematical modeling of point defects in materials science
- Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models
- On the analysis of the discretized Kohn-Sham density functional theory
- A reduced Hartree-Fock model of slice-like defects in the Fermi sea
- Born-Oppenheimer potential energy surfaces for Kohn-Sham models in the local density approximation
- Effective Maxwell equations from time-dependent density functional theory
- Minimizers for open-shell, spin-polarised Kohn-Sham equations for non-relativistic and quasi-relativistic molecular systems
- Introduction to first-principle simulation of molecular systems
- A numerical study of the extended Kohn-Sham ground states of atoms
- Adaptive Finite Element Approximations for Kohn--Sham Models
- Numerical analysis of finite dimensional approximations of Kohn-Sham models
- The Kohn-Sham equation for deformed crystals
- New optimal control problems in density functional theory motivated by photovoltaics
- SQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperature
- The multiconfiguration methods in quantum chemistry: Palais-Smale condition and existence of minimizers.
- Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
- A theoretical investigation of time-dependent Kohn-Sham equations: new proofs
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