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Article Dans Une Revue ESAIM: Mathematical Modelling and Numerical Analysis Année : 2012

Convergence of gradient-based algorithms for the Hartree-Fock equations

Résumé

The numerical solution of the Hartree-Fock equations is a central problem in quantum chemistry for which numerous algorithms exist. Attempts to justify these algorithms mathematically have been made, notably in by Cances and Le Bris in 2000, but, to our knowledge, no complete convergence proof has been published. In this paper, we prove the convergence of a natural gradient algorithm, using a gradient inequality for analytic functionals due to Lojasiewicz. Then, expanding upon the analysis of Cances and Le Bris, we prove convergence results for the Roothaan and Level-Shifting algorithms. In each case, our method of proof provides estimates on the convergence rate. We compare these with numerical results for the algorithms studied.
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Dates et versions

hal-00626060 , version 1 (24-09-2011)
hal-00626060 , version 2 (01-02-2012)

Identifiants

Citer

Antoine Levitt. Convergence of gradient-based algorithms for the Hartree-Fock equations. ESAIM: Mathematical Modelling and Numerical Analysis, 2012, 46 (06), pp.1321-1336. ⟨10.1051/m2an/2012008⟩. ⟨hal-00626060v2⟩
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