no. 3-4
Numerical Analysis
A reduced basis method applied to the Restricted Hartree–Fock equations
[Une méthode de base réduite appliquée aux équations Restricted Hartree–Fock]

Présenté par : Olivier Pironneau

Maday, Yvon1, 2 ; Razafison, Ulrich1
1 UPMC Univ Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France
2 Division of Applied Mathematics, Brown University 182 George Street, Providence, RI 02912, USA
Comptes Rendus. Mathématique, Tome 346 (2008) no. 3-4, pp. 243-248.

Dans cette Note, nous décrivons une méthode d'approximation par bases réduites pour les calculs de structures électroniques en chimie quantique basées sur le modèle Restricted Hartree–Fock. Nous présentons des résultats numériques montrant que la méthode permet des réductions de complexité et potentiellement de coûts de calculs.

In this Note, we describe a reduced basis approximation method for the computation of some electronic structure in quantum chemistry, based on the Restricted Hartree–Fock equations. Numerical results are presented to show that this approach allows for reducing the complexity and potentially the computational costs.

Reçu le :
Accepté le :
Publié le :
DOI : 10.1016/j.crma.2007.11.015
Maday, Yvon 1, 2 ; Razafison, Ulrich 1

1 UPMC Univ Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France
2 Division of Applied Mathematics, Brown University 182 George Street, Providence, RI 02912, USA 
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Maday, Yvon; Razafison, Ulrich. A reduced basis method applied to the Restricted Hartree–Fock equations. Comptes Rendus. Mathématique, Tome 346 (2008) no. 3-4, pp. 243-248. doi : 10.1016/j.crma.2007.11.015. http://www.numdam.org/articles/10.1016/j.crma.2007.11.015/

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