A variational framework for spectral approximations of Kohn-Sham density functional theory

DOI10.1007/s00205-016-0978-yzbMath1338.35381OpenAlexW2282460727MaRDI QIDQ291818

Kaushik Bhattacharya, Thomas Blesgen, Xin-Cindy Wang, Michael Ortiz

Publication date: 10 June 2016

Published in: Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s00205-016-0978-y

Mathematics Subject Classification ID

General topics in linear spectral theory for PDEs (35P05) PDEs in connection with quantum mechanics (35Q40) Molecular physics (81V55) Integro-partial differential equations (35R09)

Related Items

Large scale \textit{ab-initio} simulations of dislocations, Spectral quadrature for the first principles study of crystal defects: application to magnesium, 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, A sublinear-scaling approach to density-functional-theory analysis of crystal defects

Uses Software

• ONETEP

Cites Work

• Non-periodic finite-element formulation of Kohn-Sham density functional theory
• Non-periodic finite-element formulation of orbital-free density functional theory
• Functional analysis, Sobolev spaces and partial differential equations
• Existence of minimizers for Kohn-Sham models in quantum chemistry
• An introduction to \(\Gamma\)-convergence
• New algebraic formulation of density functional calculation
• Coarse-graining Kohn-Sham density functional theory
• Real Interpolation of Sobolev Spaces on Subdomains of Rn
• On the thermodynamic limit for Hartree-Fock type models
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