Development of new hybrid methods in density functional theory by linear separation of the electron-electron interaction

This thesis draws together methodological contributions to the hybrid methods in density functional theory (DFT). The combination of DFT and several wave function methods has been done by linear separation of the electron-electron interaction in the multideterminantal extension of the Kohn-Sham scheme. Aiming at improving the calculation of (near-)degeneracy correlation effects in molecular systems, we have developed the multiconfigurational hybrids which combine DFT with a multiconfiguration self-consistent field calculation. The coupling between DFT and second-order Møller-Plesset perturbation theory (MP2) has provided the theoretical justification and development of double hybrid approximations which have been tested for molecular and extended systems.

Data and Resources

Additional Info

Field Value
Source https://theses.hal.science/tel-00931866
Author Sharkas, Kamal
Maintainer CCSD
Last Updated May 7, 2026, 09:33 (UTC)
Created May 7, 2026, 09:33 (UTC)
Identifier tel-00931866
Language en
Rights https://about.hal.science/hal-authorisation-v1/
contributor Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)
creator Sharkas, Kamal
date 2013-07-10T00:00:00
harvest_object_id c1716e1f-34bf-4c0e-81f8-90840b9090b9
harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2025-08-12T00:00:00
set_spec type:THESE