Solutions of the Multiconfiguration Equations in Quantum Chemistry |
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Authors: | Email author" target="_blank">Mathieu?LewinEmail author |
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Institution: | (1) CEREMADE, CNRS UMR 7534, Université Paris IX Dauphine, Place du Marchal de Lattre de Tassigny, 75775 Paris Cedex 16, France |
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Abstract: | The multiconfiguration methods are the natural generalization of the well-known Hartree-Fock theory for atoms and molecules. By a variational method, we prove the existence of a minimum of the energy and of infinitely many solutions of the multiconfiguration equations, a finite number of them being interpreted as excited states of the molecule. Our results are valid when the total nuclear charge Z exceeds N–1 (N is the number of electrons) and cover most of the methods used by chemists. The saddle points are obtained with a min-max principle; we use a Palais-Smale condition with Morse-type information and a new and simple form of the Euler-Lagrange equations. |
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