Objective
Electronic structure methods allow for the simulation of molecules and materials from first principles. Among these methods, Kohn-Sham density functional theory (DFT) stands out for its balance between computational cost and accuracy. Mathematically, it is a system of coupled nonlinear partial differential equations with an interesting
geometrical structure. DFT is enormously popular in applications to physics, chemistry, materials science and biology. However, it suffers from a lack of robustness, and some systems and properties remain too expensive for routine calculations.
The goal of this proposal is to improve the robustness, accuracy and applicability of DFT calculations. My overall approach will be to start from a deep mathematical analysis of the relevant equations, and to use this to improve state of the art numerical methods as well as design new ones. This mathematically-based approach will result in methods that are robust by design. With collaborators in physics and chemistry, I will test these methods in challenging systems.
In particular, I will focus on three areas of DFT where a mathematical approach can have a large practical impact: minimization methods for heterogeneous, non-gapped and correlated materials, methods for point defects in solids, and electron dynamics in molecules subject to strong electrical fields.
The theoretical advances will push the state of mathematical and numerical analysis towards more realistic settings, addressing fundamental questions (well-posedness, asymptotic limits, locality).
The numerical advances will have an outsized impact on very popular calculations. This will help pave the way towards automatic and numerically optimal calculations, with downstream applications key to tackle major 21st century challenges.
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.
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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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HORIZON.1.1 - European Research Council (ERC)
MAIN PROGRAMME
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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.
HORIZON-ERC - HORIZON ERC Grants
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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) ERC-2025-COG
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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.
91190 GIF-SUR-YVETTE
France
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.