Quantum study of strong and weak interactions : development of double-hybrid functionals and of analytic potential surfaces
type: Dataset
contact point: Organization
  fn: CCSD
keyword: theses
keyword: spectroscopie-vibrationnelle
keyword: theorie-de-la-fonctionnelle-de-la-densite-dft
keyword: adiabic-connection
keyword: chimothechemical-sciencesother
keyword: infoeu-reposemanticsdoctoralthesis
keyword: separation-de-portee
keyword: vibrational-spectroscopy
keyword: density-functional-theory-dft
keyword: potentiel-global
keyword: range-separation
keyword: liaisons-hydrogene
keyword: covalent-bonds
keyword: potential-energy-surface
keyword: hydrogen-bonds
keyword: global-potential
keyword: surface-denergie-potentielle
keyword: liaisons-covalentes
keyword: dispersion
keyword: connexion-adiabatique
landing page: https://theses.hal.science/tel-00997412
description: 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.
identifier: NNT: 2013STRAF027
issued: 2026-05-05T10:04:54.841682
language: fr
modified: 2026-05-05T10:04:54.841687

test_moissonnage_selune
type: Agent

Quantum study of strong and weak interactions : development of double-hybrid functionals and of analytic potential surfaces
type: Distribution
access URL: https://theses.hal.science/tel-00997412
format: HTML
issued: 2026-05-05T10:04:54.843286
modified: 2026-05-05T10:04:54.820752