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Convergence analysis of direct minimization and self-consistent iterations

Eric Cancès 1, 2 Gaspard Kemlin 1, 2 Antoine Levitt 1, 2
CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique, Inria de Paris
Abstract : This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in electronic structure calculation (Hartree-Fock and Kohn-Sham Density Functional Theory -DFT- models). We compare from a numerical analysis perspective two simple representatives, the damped self-consistent field (SCF) iterations and the gradient descent algorithm, of the two classes of methods competing in the field: SCF and direct minimization methods. We derive asymptotic rates of convergence for these algorithms and analyze their dependence on the spectral gap and other properties of the problem. Our theoretical results are complemented by numerical simulations on a variety of examples, from toy models with tunable parameters to realistic Kohn-Sham computations. We also provide an example of chaotic behavior of the simple SCF iterations for a nonquadratic functional.
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Submitted on : Tuesday, October 27, 2020 - 10:20:08 AM
Last modification on : Thursday, March 11, 2021 - 3:22:41 AM




Eric Cancès, Gaspard Kemlin, Antoine Levitt. Convergence analysis of direct minimization and self-consistent iterations. SIAM Journal on Matrix Analysis and Applications, Society for Industrial and Applied Mathematics, 2021, 42 (1), 243-274 (32 p.). ⟨10.1137/20M1332864⟩. ⟨hal-02546060v2⟩



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