Minimizing the Kohn-Sham total energy for periodic systems

DOI10.1016/j.laa.2011.07.024zbMath1241.82014OpenAlexW2035972228MaRDI QIDQ413524

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

eigenvaluesdiscrete Fourier transformperiodic systemcirculant matricesconstrained minimizationBloch theoremKohn-Sham equations

Mathematics Subject Classification ID

Cites Work

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• A constrained optimization algorithm for total energy minimization in electronic structure calculations
• New Method for Calculating Wave Functions in Crystals and Molecules
• A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation

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