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Développements et applications de méthodes pour la description de l’énergie de corrélation dans les molécules et les solides

Abstract : Commonly used density functionals have encountered a spectacular success in the modelling of physical, chemical or biological systems. However, they have proven to be unsuitable to describe some situations, such as London’s dispersion forces or strong correlation behaviour. In this thesis, we have been interested in recent developments in the formulation of the correlation energy from the adiabatic connection fluctuation dissipation theorem, to overcome these problems. In particular, different implementations of methods beyond the random phase approximation, which allow to take into account the exchange contribution in the computation of the correlation energy, have been compared. Then, in order to drastically decrease the numerical complexity, an orthogonalization procedure of the vectors used to represent the dielectric matrix has been developed. Then these approaches were applied to the calculation of the binding energy of small molecular complexes. The formulation of the correlation energy of the Møller-Plesset perturbation theory within the dielectric matrix context is also presented and tested. In parallel, calculations using numerically efficient semi-empirical methods were conducted over three molecular sets in order to test their performances regarding the binding energies by comparing them to reference values available in the literature
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Julien Claudot. Développements et applications de méthodes pour la description de l’énergie de corrélation dans les molécules et les solides. Physique [physics]. Université de Lorraine, 2018. Français. ⟨NNT : 2018LORR0073⟩. ⟨tel-01920690⟩

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