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Computational chemistry from the perspective of numerical analysis

Published online by Cambridge University Press:  19 April 2005

Claude Le Bris
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:


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.

Research Article
© 2005 Cambridge University Press

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