A DECOMPOSITION THEOREM FOR WAVE FUNCTIONS IN MOLECULAR QUANTUM CHEMISTRY

Author:

BOKANOWSKI O.1,GREBERT B.1

Affiliation:

1. Mathématiques pour l'Industrie et la Physique, UMR CNRS 9974, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex, France

Abstract

A general way to decompose an antisymmetric wave function into its density function and a wave function of a given density is proposed. Its usefulness for molecular quantum chemistry is discussed, in particular in the context of density functional theory.

Publisher

World Scientific Pub Co Pte Lt

Subject

Applied Mathematics,Modelling and Simulation

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