Description des forces de van der Waals dans le cadre de la théorie de la fonctionnelle de la densité par un traitement explicite des interactions de longue portée

Abstract : The separation of electron-electron interactions to a short- and long-range components within the density functional theory has been recently promoted by the combination of a pure density functional description in the short-range part with a wave-function approach in the long-range contribution. Based on this idea, a novel kind of hybrid functional is developped which combines an explicit long-range exchange term with an appropriate short-range exchange-correlation functional. By adding explicit MP2-like long-range electron correlation corrections, one obtains an alternative solution, to take into account the van der Waals forces in the framework of the density functional theory, fully applicable in the context of molecular calculations as well as in periodic boundary conditions.
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I.C. Gerber. Description des forces de van der Waals dans le cadre de la théorie de la fonctionnelle de la densité par un traitement explicite des interactions de longue portée. Autre. Université Henri Poincaré - Nancy 1, 2005. Français. ⟨NNT : 2005NAN10129⟩. ⟨tel-01748160⟩

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