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

DOI10.1051/M2AN/2012008MaRDI QIDQ2838586zbMATH OpenOpenAlexFDO

Authors Antoine Levitt

Publication date 10 July 2013

Published in European Series in Applied and Industrial Mathematics (ESAIM): Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1109.5473

zbMATH Keywords

Hartree-Fock equationsoptimization on manifoldsŁojasiewicz inequality

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Numerical optimization and variational techniques (65K10) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55) Many-body theory; quantum Hall effect (81V70)

Abstract: 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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