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Comptes Rendus Mathématique
Volume 346, n° 3-4
pages 243-248 (février 2008)
Doi : 10.1016/j.crma.2007.11.015
Received : 19 May 2007 ;  accepted : 22 November 2007
A reduced basis method applied to the Restricted Hartree–Fock equations
Une méthode de base réduite appliquée aux équations Restricted Hartree–Fock
 

Yvon Maday a, b , Ulrich Razafison a
a UPMC Univ Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France 
b Division of Applied Mathematics, Brown University 182 George Street, Providence, RI 02912, USA 

Abstract

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. To cite this article: Y. Maday, U. Razafison, C. R. Acad. Sci. Paris, Ser. I 346 (2008).

The full text of this article is available in PDF format.
Résumé

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. Pour citer cet article : Y. Maday, U. Razafison, C. R. Acad. Sci. Paris, Ser. I 346 (2008).

The full text of this article is available in PDF format.


© 2007  Published by Elsevier Masson SAS de la part de Académie des sciences.
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