Project description
Uncovering the secrets of complex materials
Disordered materials like high-entropy alloys, superconductors and catalytic surfaces play a crucial role in technology. However, their complex electron interactions make them hard to model accurately. Conventional methods, dominated by density functional theory (DFT), often fall short. In this context, the Correlated_Disorder project, Funded by the ERC, will develop new ab initio quantum chemistry tools. Combining Green’s function techniques, machine learning and advanced mathematical models, the project will enable accurate and cost-effective simulations of disordered systems. By integrating these methods with molecular dynamics and creating models to design better DFT functionals, Correlated_Disorder promises deeper insights into correlated materials and paves the way for next-generation computational tools in quantum chemistry and materials science.
Objective
This proposal aims to advance the modeling of disordered correlated-electron materials by developing novel ab-initio quantum chemistry methods that challenge the prevailing dominance of density functional theory (DFT) in this area. By harnessing recent breakthroughs in Green's function techniques, machine learning, and advanced mathematical models, we propose a comprehensive suite of tools for predicting spectral and thermodynamic properties of disordered materials.
The methods developed in this proposal, based on finite temperature Green’s function approaches, will enable accurate and cost-effective simulations of disordered systems, overcoming the limitations of current approaches which rely predominantly on DFT. The proposed techniques will facilitate the study of a wide range of materials where disorder is a key factor, such as high entropy alloys, superconductors, and catalytic surfaces. Additionally, we will develop machine learning models trained on ab-initio Green's function data and integrate them with ab-initio molecular dynamics to study dynamic processes in disordered systems. Finally, we will also deliver tools for learning material specific DFT functionals from the ab-initio Green’s function data providing an insight into the functional design.
This project aims to open new frontiers in quantum chemistry and materials science, fostering interdisciplinary collaborations and providing a foundation for the next generation of computational tools. The anticipated outcomes include enhanced predictive capabilities for disordered systems and improved insights into the design of DFT functionals, contributing significantly to the fundamental scientific understanding of correlated materials.
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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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-2024-ADG
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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.
00-927 Warszawa
Poland
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.