Objective
Density Functional Theory (DFT) is the cornerstone of modern electronic structure calculations in academia and industry. However, it suffers fundamental limitations rooted intrinsically in its design: it fails to describe strongly correlated systems, lacks robust predictive power, and cannot be systematically improved. This hampers the accurate modelling of complex materials essential for energy, electronics, and industrial innovation.
BeyondDFT aims to overcome these barriers by establishing one-particle reduced density matrix functional theory (1RDMFT) as a transformative alternative to DFT. Leveraging my distinctive interdisciplinary expertise in theoretical and computational chemistry, quantum information, and mathematical physics, I will first develop a versatile framework for systematically constructing functional theories. This framework highlights the efficiency of functional approaches over wavefunction-based methods while enabling the incorporation of spin symmetries and the targeting of excited states. Then, by building on my two recent breakthroughs in 1RDMFT and resorting to entanglement theory, I will deliver a scalable hierarchy of ground-state approximations and pioneer the first functional models for excited states. To enhance computational efficiency, I will develop a scheme to compress correlations into compact active spaces, significantly speeding up 1RDMFT algorithms. Finally, I will deduce a novel density-density functional theory, simplifying the variable to the spatial and momentum density. This approach combines the strengths of 1RDMFT and DFT, retaining the ability to assess semiclassicality while still providing a non-interacting reference system.
Accordingly, beyondDFT fosters a paradigm shift in electronic structure theory. By uniting efficiency, accuracy, and broad applicability, this framework is poised to establishing itself as the new workhorse for electronic structure calculations across physics, chemistry, and materials science.
Fields of science (EuroSciVoc)
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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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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.
1211 Geneve
Switzerland
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.