Description du projet
Des outils innovants pour améliorer la simulation des systèmes fortement corrélés
La chimie quantique applique la mécanique quantique aux systèmes chimiques pour expliquer les propriétés chimiques et physiques des molécules et des matériaux. Les fortes corrélations électron-électron, au sein desquelles le mouvement d’un électron dépend des positions et des mouvements de tous les autres électrons en raison d’interactions à longue portée, sont à l’origine de nombreuses propriétés coopératives exotiques des matériaux. La théorie de la fonctionnelle de la densité (DFT) est fréquemment utilisée dans les calculs de structure électronique, mais elle ne permet ni d’expliquer, ni de prévoir les phénomènes coopératifs qui se produisent dans les systèmes fortement corrélés. Avec le soutien du programme Actions Marie Skłodowska-Curie, le projet newDFT traduit un nouveau cadre de DFT en code informatique afin de simuler des systèmes chimiques qui sont actuellement hors de portée.
Objectif
"Quantum-chemical simulations have become an integral part of chemistry research, enabling significant technological advances in predictions of new drugs, solar cells, catalysts, battery materials. The present project seeks to overcome a fundamental hurdle that precludes quantum-chemical simulations from having high accuracy across chemistry; that is the daunting problem of strong electronic correlations. Strong correlations play a crucial role in chemistry, as they dictate reactivity principles and define properties of transition-metal compounds (workhorses of catalysis) and technologically relevant materials.
Specifically, the present project seeks to translate the researcher's new framework for the development of the next-generation of density functional theory (DFT) methods into computer codes. This new framework is inspired by the exact theory of strong electronic correlations and fully departs from the mainstream strategy for the construction of DFT approximations (""Jacob’s ladder of DFT""). The DFT methods developed in this project will be used to simulate chemical systems that are beyond the reach of state-of-the-art DFT. These include bond dissociations, transition metal catalysts (e.g. novel catalysts used in the conversion of the carbon-dioxide into small alcohols), radical species, platonic hydrocarbon cages.
The researcher is a chemist that focuses on the development of quantum-chemical theories, and the host is a leader in leader in the development of electronic structure codes used in nanoscience, material science, and chemistry. In this project, the expertise of the researcher and of the host will be put together to transform the initial success of the researcher's framework into a fundamentally novel (conceptual and computational) approach that can accurately simulate a range of strongly correlated chemical systems and processes that are inaccessible to state-of-the-art quantum-chemical simulations."
Champ scientifique
Programme(s)
Régime de financement
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinateur
00185 Roma
Italie