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DIRECT MINIMIZATION FOR CALCULATING INVARIANT SUBSPACES IN DENSITY FUNCTIONAL COMPUTATIONS OF THE ELECTRONIC STRUCTURE |
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| Authors: | Reinhold Schneider Thorsten Rohwedder Alexey Neelov Johannes Blauert |
| Institution: | [1]Institute for Mathematics, Technical University Berlin, Straβe des 17. Juni 135, 10623 Berlin Germany [2]Institute of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland |
| Abstract: | Eigenvalue computation, Grassmann manifolds, Optimization, Orthogonalityconstraints, Hartree-Fock theory, Density functional theory, PINVIT |
| Keywords: | Eigenvalue computation Grassmann manifolds Optimization Orthogonalityconstraints Hartree-Fock theory Density functional theory PINVIT |
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