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

DOI10.1007/S10910-023-01557-6OpenAlexW4390659630MaRDI QIDQ6189863

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Publication date: 5 March 2024

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-023-01557-6

zbMATH Keywords

magnetic fielddensity functional theory\(\Gamma\)-convergenceKohn-Sham energy functionalspatial and spectral discretizationsspin-density

Mathematics Subject Classification ID

Electromagnetic interaction; quantum electrodynamics (81V10) Molecular physics (81V55)

Cites Work

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• A variational framework for spectral approximations of Kohn-Sham density functional theory
• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• An introduction to \(\Gamma\)-convergence
• Large scale \textit{ab-initio} simulations of dislocations
• The Rellich-Kondrachov theorem for unbounded domains
• Density Functionals for Non-relativistic Coulomb Systems in the New Century
• Existence of minimizers for Kohn–Sham within the local spin density approximation

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