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Transforming applicability of density functional theory simulations

Project description

Novel tools enhance the simulation of strongly correlated systems

Quantum chemistry applies quantum mechanics to chemical systems to explain the chemical and physical properties of molecules and materials. Strong electron–electron correlations, in which the movement of one electron depends on the positions and movements of all other electrons due to long-range interactions, are behind many of the exotic cooperative properties of materials. Density functional theory (DFT) is widely used in electronic structure calculations, yet it falls short of explaining and predicting cooperative phenomena arising in strongly correlated systems. With the support of the Marie Skłodowska-Curie Actions programme, the newDFT project is translating a new DFT framework into computer code to simulate chemical systems that are currently inaccessible.

Objective

"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."

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Coordinator

CONSIGLIO NAZIONALE DELLE RICERCHE
Net EU contribution
€ 171 473,28
Address
Piazzale aldo moro 7
00185 Roma
Italy

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Region
Centro (IT) Lazio Roma
Activity type
Research Organisations
Links
Other funding
€ 0,00