Méthodes d'interaction de configurations et Monte Carlo quantique : marier le meilleur des deux mondes

Emmanuel Giner 1
1 Méthodes et outils de la chimie quantique (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
Abstract : This PhD works are essentially methodolical and deal with ab-initio approaches to the calculation of the electronic structure in atoms and molecules. We discuss here the coupling between two methods traditionally dissociated : the wave function methods and the Fixed Node Diffusion Monte Carlo (FN-DMC). Through the coupling of these two approaches, we show that it is possible to use near FCI wave functions in the FN-DMC framework, and that the results obtained here are better than those obtained in FCI. The total energies and some differences of energies (Ionization Potentials, Atomization Energies) are here discussed.
Document type :
Theses
Complete list of metadatas

Cited literature [203 references]  Display  Hide  Download

https://hal.archives-ouvertes.fr/tel-01077016
Contributor : Emmanuel Giner <>
Submitted on : Thursday, October 23, 2014 - 4:29:54 PM
Last modification on : Friday, October 11, 2019 - 8:23:17 PM
Long-term archiving on : Saturday, January 24, 2015 - 10:53:34 AM

Identifiers

  • HAL Id : tel-01077016, version 1

Collections

Citation

Emmanuel Giner. Méthodes d'interaction de configurations et Monte Carlo quantique : marier le meilleur des deux mondes . Physique Quantique [quant-ph]. Université de Toulouse, 2014. Français. ⟨tel-01077016⟩

Share

Metrics

Record views

540

Files downloads

1141