Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure

zbMath1212.81001arXiv0805.1190MaRDI QIDQ3572305

Thorsten Rohwedder, Alexey Neelov, Reinhold Schneider, Johannes Blauert

Publication date: 8 July 2010

Full work available at URL: https://arxiv.org/abs/0805.1190

zbMATH Keywords

optimizationdensity functional theoryGrassmann manifoldselectronic structureeigenvalue computationHartree-Fock theoryorthogonality constraints

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Applications to the sciences (65Z05) Applications of variational problems in infinite-dimensional spaces to the sciences (58E50)

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Uses Software

• ABINIT

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