Objective
The XRWOptoMat project introduces a groundbreaking extension of the X-ray restrained wavefunction (XRW) method to periodic systems, enabling the first quantum-mechanical determination of experimental wavefunctions for crystalline materials. By implementing this novel periodic XRW approach in the Crystal23 software package, we establish a transformative framework that directly combines X-ray diffraction experiments with ab initio quantum mechanics. This methodology achieves three key advances: (1) development of a periodic XRW formalism that maintains translational symmetry while optimizing wavefunctions against experimental structure factors; (2) implementation of coupled-perturbed XRW (CP-XRW) equations for predicting optical properties from the experimentally-constrained wavefunction; and (3) creation of a finite-field XRW protocol to extract environment-modified atomic polarizabilities. The project rigorously validates these methods using benchmark molecular crystals with well-characterized optical responses, demonstrating how experimental diffraction data can refine and enhance quantum mechanical predictions. Hosted at Politecnico di Milano under the supervision of Prof. Alessandro Genoni, this research pioneers a new paradigm in quantum crystallography by providing direct experimental access to wavefunction-derived properties in solids, with immediate applications in optoelectronic material design and fundamental studies of electron behavior in crystalline environments.
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.
This project's classification has been human-validated.
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.
This project's classification has been human-validated.
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.1.2 - Marie Skłodowska-Curie Actions (MSCA)
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-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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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) HORIZON-MSCA-2025-PF
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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.
20133 Milano
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.