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."
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences mathematics applied mathematics mathematical physics
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences physical sciences quantum physics quantum field theory
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) H2020-MSCA-IF-2020
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
00185 Roma
Italy
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.