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

Abstract : 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.
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https://theses.hal.science/tel-00931866
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Submitted on : Thursday, January 16, 2014 - 12:39:43 AM
Last modification on : Thursday, November 10, 2022 - 4:37:04 AM
Long-term archiving on: : Thursday, April 17, 2014 - 9:49:08 AM

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  • HAL Id : tel-00931866, version 1

Citation

Kamal Sharkas. Development of new hybrid methods in density functional theory by linear separation of the electron-electron interaction. Chemical Sciences. Université Pierre et Marie Curie - Paris VI, 2013. English. ⟨NNT : ⟩. ⟨tel-00931866⟩

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