A numerical study of the extended Kohn-Sham ground states of atoms
DOI10.2140/camcos.2018.13.139zbMath1435.81272arXiv1702.01004OpenAlexW2587139415MaRDI QIDQ1789235
Publication date: 10 October 2018
Published in: Communications in Applied Mathematics and Computational Science (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1702.01004
minimization problemfinite elementGauss quadraturegeneralized eigenvalue problemdensity functional theorylowest eigenvalueelectronic structure of atomsStark effectextended Kohn-Sham model
Numerical optimization and variational techniques (65K10) Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) PDEs in connection with quantum mechanics (35Q40) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45)
Cites Work
- Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models
- Mean-field models for disordered crystals
- Proof of the ionization conjecture in a reduced Hartree-Fock model
- A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
- Existence of minimizers for Kohn-Sham models in quantum chemistry
- On the leading energy correction for the statistical model of the atom: Interacting case
- On the Dirac and Schwinger corrections to the ground-state energy of an atom
- A mathematical perspective on density functional perturbation theory
- Explicit Large Nuclear Charge Limit of Electronic Ground States for Li, Be, B, C, N, O, F, Ne and Basic Aspects of the Periodic Table
- Relativistic Scott correction for atoms and molecules
- On the convergence of SCF algorithms for the Hartree-Fock equations
- A Simplification of the Hartree-Fock Method
- On the thermodynamic limit for Hartree-Fock type models
This page was built for publication: A numerical study of the extended Kohn-Sham ground states of atoms
