Describing weak interactions in density functional theory

In quantum chemistry description of weak interactions, and particularly dispersion forces, are major problems for density functional theory. The strongly local character of functional does not allow to describe properly the long range interactions. Thus, two different strategies have been considered. Correcting the available functional or introduce post-Hartree-Fock methods by mean of range separation.Results in the two cases are discussed. First, the range separated hybrid methodology is applied to transition metal dimers (Cr2, Mn2 and Zn2). Then, correction coefficients for dispersion are calculated within the relativistic framework. Within this relativistic framework, a modelling of the electronic density in aromatic system under the influence of an external magnetic field is also presented.

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Source https://theses.hal.science/tel-00945896
Author Sulzer, David
Maintainer CCSD
Last Updated May 6, 2026, 15:01 (UTC)
Created May 6, 2026, 15:01 (UTC)
Identifier NNT: 2012STRAF044
Language fr
Rights https://about.hal.science/hal-authorisation-v1/
contributor Institut de Chimie de Strasbourg (IC) ; Université de Strasbourg (UNISTRA)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)
creator Sulzer, David
date 2012-09-28T00:00:00
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harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2026-03-30T00:00:00
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