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Computational chemistry from the perspective of numerical analysis

Published online by Cambridge University Press:  19 April 2005

Claude Le Bris
Claude Le Bris
Affiliation:
CERMICS, École Nationale des Ponts et Chaussées, 6 & 8, Avenue Blaise Pascal, Champs sur Marne, 77455 Marne-La-Vallée Cedex 2, France INRIA Rocquencourt, MICMAC project, Domaine de Voluceau, B.P. 105, 78153 Le Chesnay Cedex, France, E-mail: lebris@cermics.enpc.fr
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Abstract

We present the field of computational chemistry from the standpoint of numerical analysis. We introduce the most commonly used models and comment on their applicability. We briefly outline the results of mathematical analysis and then mostly concentrate on the main issues raised by numerical simulations. A special emphasis is laid on recent results in numerical analysis, recent developments of new methods and challenging open issues.

Type
Research Article
Information
Acta Numerica , Volume 14 , May 2005 , pp. 363 - 444
Copyright
© 2005 Cambridge University Press

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