Minimizing the Kohn-Sham total energy for periodic systems

DOI10.1016/J.LAA.2011.07.024MaRDI QIDQ413524zbMATH OpenOpenAlexFDO

Authors Juan C. Meza, Chao Yang

Publication date 7 May 2012

Published in Linear Algebra and its Applications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.laa.2011.07.024

zbMATH Keywords

Bloch theoremcirculant matricesconstrained minimizationdiscrete Fourier transformeigenvaluesKohn-Sham equationsperiodic system

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Molecular physics (81V55) Quantum equilibrium statistical mechanics (general) (82B10) Statistical mechanics of solids (82D20)

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Cites work

• A constrained optimization algorithm for total energy minimization in electronic structure calculations
• A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
• scientific article; zbMATH DE number 3650737 (Why is no real title available?)
• scientific article; zbMATH DE number 3622441 (Why is no real title available?)
• New Method for Calculating Wave Functions in Crystals and Molecules
• Solid state physics.

Cited in

(4)

• A constrained optimization algorithm for total energy minimization in electronic structure calculations
• On the minimization of the energy of a free-electron gas with constrained density function
• Optimal power series expansions of the Kohn-Sham potential
• Fast algorithm for periodic density fitting for Bloch waves

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