Existence of minimizers for Kohn-Sham within the local spin density approximation

DOI10.1088/0951-7715/28/1/57MaRDI QIDQ5497049zbMATH OpenOpenAlexFDO

Authors David Gontier

Publication date 2 February 2015

Published in Nonlinearity (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1404.5040

zbMATH Keywords

concentration-compactnessexistence of minimizersKohn-Shammagnetic field

Mathematics Subject Classification ID

Nonlinear elliptic equations (35J60) PDEs in connection with quantum mechanics (35Q40) Molecular physics (81V55)

Abstract: The purpose of this article is to extend the work by Anantharaman and Canc`es [1], and prove the existence of minimizers for the spin-polarized Kohn-Sham model in the presence of a magnetic field within the local spin density approximation. We show that for any magnetic field that vanishes at infinity, the existence of minimizers is ensured for neutral or positively charged systems. The proof relies on classical concentration-compactness techniques.

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Cited in

(11)

• Existence of minimizers for Kohn-Sham models in quantum chemistry
• Dissociation limit in Kohn-Sham density functional theory
• Symmetry breaking and the generation of spin ordered magnetic states in density functional theory due to Dirac exchange for a hydrogen molecule
• Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models
• On the minimization of the energy of a free-electron gas with constrained density function
• Ground state solutions to Hartree-Fock equations with magnetic fields
• Minimizers for open-shell, spin-polarised Kohn-Sham equations for non-relativistic and quasi-relativistic molecular systems
• Hartree-Fock theory with a self-generated magnetic field
• Existence of a minimizer for the quasi-relativistic Kohn-Sham model
• Density functional theory for two-dimensional homogeneous materials with magnetic fields
• Spectral approximation scheme for a hybrid, spin-density Kohn-Sham density-functional theory in an external (nonuniform) magnetic field and a collinear exchange-correlation energy

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