HDR de Michele Casula

Michele Casula, chargé de recherche dans l'équipe TQM, soutient son Habilitation à diriger des recherches le lundi 18 décembre 2017 à 14 h à l'IMPMC - UPMC - Tour 23 - Barre 22-23 - 4^e étage - Salle de conférence, pièce 401

Resonating valence bond ansatz for real materials: from electronic structure to molecular dynamics of correlated compounds

Abstract

The resonating valence bond (RVB) theory was introduced many years ago by L. Pauling to describe the aromatic compounds. In 1987, it has been used by P. W. Anderson to account for the physical properties of the high-critical-temperature superconductors. In this HDR thesis, I present the results obtained in the latest years by applying the RVB wave function to first-principles systems, without phenomenological parameters. This remarkable goal has been achieved by using quantum Monte Carlo techniques. Three topics will be covered: the spin-edge polarization problem in the acene family, the pairing symmetry of the iron-based superconductors, and the dynamics of the protonated water dimer. These three cases show the flexibility of the RVB ansatz to successfully describe the physics driven by strong electronic correlation in very different environments.

Jury

• Mme Nathalie Vast (École Polytechnique, Palaiseau) rapporteuse,
• M. Richard Needs (Cavendish Laboratory, Cambridge) rapporteur, 
• M. Dario Alfè (University College London) rapporteur,
• Mme Christine Mottet (CINAM, Marseille) examinatrice,
• M. Philippe Depondt (INSP, UPMC) examinateur,
• M. Bernard Bernu (LPTMC, UPMC) examinateur.