Multireference quasiparticles for strong correlation

This project proposes to tackle one of the grand challenges of physics and chemistry, i.e. the description of strong electron correlation from first principles. Strong correlation effects play a central role in most of the recently discovered innovative functional materials. In particular here we focus on systems at the verge of a metal-insulator transition which display a whelm of exotic properties due to a great sensitivity to external parameters. For such systems, the electronic wave function is inherently of multi-reference character, i.e. it requires more than one electronic configuration to be accurately described. Up to now, very little has been done in that direction. Here, we propose to tackle this problem by combining two different, yet complementary, approaches: a quantum chemistry description based on multi-reference wave functions (expert: Pierre-Francois Loos) and a condensed matter description based on quasi-particles (expert: Pina Romaniello), hence contemplating the concept of “multi-reference quasi-particles”.

strong electron correlation, multi-reference method, selected configuration interaction, quasiparticles, GW methods

Partenaires du projet

LOOS Pierre-Francois
(UMR5626) Toulouse France
Laboratoire de Physique Theorique (UMR5152) France
Pina Romaniello  (co-PI du projet)
Crédit photo : Pina Romaniello (co-PI du projet)