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

Antoine Levitt — 2012

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

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 [E. Cancès and C. Le Bris, 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large- result of [M. Griesemer and F. Hantsch, (2011) 170]. In this paper, we prove the convergence of a natural gradient algorithm, using a gradient inequality...

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

Antoine Levitt — 2012

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

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 [E. Cancès and C. Le Bris, 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large- result of [M. Griesemer and F. Hantsch, (2011) 170]. In this paper, we prove the convergence of a natural gradient algorithm, using a gradient inequality...

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

Antoine Levitt — 2012

ESAIM: Mathematical Modelling and Numerical Analysis

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 [E. Cancès and C. Le Bris, (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large- result of [M. Griesemer and F. Hantsch, (2011) 170]. In this paper, we prove the convergence...

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