Minimizers for open-shell, spin-polarised Kohn-Sham equations for non-relativistic and quasi-relativistic molecular systems

DOI10.4310/MAA.2016.V23.N3.A4zbMATH Open1362.35277OpenAlexW2549283994MaRDI QIDQ502273FDOQ502273

Authors Carlos Argáez, M. Melgaard 

Publication date 3 January 2017

Published in Methods and Applications of Analysis (Search for Journal in Brave)

Full work available at URL https://doi.org/10.4310/maa.2016.v23.n3.a4

zbMATH Keywords

concentration-compactnessvariational methodsground stateopen-shellspin-polarised Kohn-Sham equations

Mathematics Subject Classification ID

Nonlinear elliptic equations (35J60) NLS equations (nonlinear Schrödinger equations) (35Q55) Integro-partial differential equations (35R09) Molecular physics (81V55) Nonlinear spectral theory, nonlinear eigenvalue problems (47J10) Applications of global analysis to the sciences (58Z05)

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Cited in

(8)

• Existence of a minimizer for the quasi-relativistic Kohn-Sham model
• 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
• Symmetry breaking and the generation of spin ordered magnetic states in density functional theory due to Dirac exchange for a hydrogen molecule
• Monotonicity properties of the quantum mechanical particle density: An elementary proof
• Existence of minimizers for Kohn-Sham models in quantum chemistry
• The minimum polarizability principle for spin states
• A numerical study of the extended Kohn-Sham ground states of atoms

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