Skip to Main content Skip to Navigation
Theses

Etude quantique des liaisons fortes et faibles : développement de fonctionnelles "doubles-hybrides" et de surfaces de potentiel analytiques

Abstract : Works done during this thesis split into two main themes, themselves subdivided in several projects. On the one hand, works have been led concerning the analysis and the development of double-hybrid functionals. An analysis of linearly-separated double-hybrid functionals along the adiabatic connection has been proposed. A new range-separated double-hybrid functional based on an alternative separation of the exchange-correlation energy, RSDHf, has been developed. On the other hand, works related to the development of analytic potential energy surfaces (PES) has been led. A new analytic potential has been proposed for the description of the PES of triatomic systems. The combinaition of this potential with an electrostatic potential has been used for the development of analytic PES for small systems in weak interaction : H2O···HF, HF2-, Ne···ClF.
Document type :
Theses
Complete list of metadata

https://tel.archives-ouvertes.fr/tel-00997412
Contributor : ABES STAR :  Contact
Submitted on : Wednesday, May 28, 2014 - 10:21:24 AM
Last modification on : Friday, August 5, 2022 - 9:27:47 AM

File

Cornaton_Yann_2013_ED222.pdf
Version validated by the jury (STAR)

Identifiers

  • HAL Id : tel-00997412, version 1

Collections

Citation

Yann Cornaton. Etude quantique des liaisons fortes et faibles : développement de fonctionnelles "doubles-hybrides" et de surfaces de potentiel analytiques. Autre. Université de Strasbourg, 2013. Français. ⟨NNT : 2013STRAF027⟩. ⟨tel-00997412⟩

Share

Metrics

Record views

219

Files downloads

837