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Etats excités en théorie de la fonctionnelle de la densité pour les ensembles : du modèle de Hubbard à l’hamiltonien exact avec séparation de portée

Abstract : This thesis manuscript can be divided in two parts. In the first one, we are interested in a multiconfigurational extension for the density functional theory (DFT) including a range separation to deal with a hybrid theory between DFT and state-averaged wave function theory. In this case, we recover, at the same time, the dynamical correlation and the static correlation. Moreover, this study is performed considering the ensemble DFT to use an alternative to the usual method (time-dependent DFT) to describe the excited states of a molecule, avoiding some theoretical problems known with this approach. Particularly, conical intersections between excited states are interesting because a multiconfigurational approach is necessary. In the second part, new functionals development are performed and applied on the non-symmetric Hubbard dimer in order to test new approximations and to study more in detail self-consistency processes. In addition, non-adiabatic couplings are calculated using energies from ensemble DFT framework without time-dependence.
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Killian Deur. Etats excités en théorie de la fonctionnelle de la densité pour les ensembles : du modèle de Hubbard à l’hamiltonien exact avec séparation de portée. Chimie théorique et/ou physique. Université de Strasbourg, 2018. Français. ⟨NNT : 2018STRAF021⟩. ⟨tel-02043987⟩

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