Project description
Unlocking the physical meaning of the X-ray restrained wave function
The X-ray restrained wave function (XRWF) is a quantum crystallography method – merging quantum chemistry with crystallography – that determines an electronic wave function compatible with experimental X-ray diffraction data. This powerful approach yields rich information about chemical systems, but the physical meaning and accuracy of the resulting XRWF have never been systematically assessed. With the support of the Marie Skłodowska-Curie Actions programme, the PIXWAVE project aims to fill this gap. It will develop rigorous tools to evaluate how well these XRWFs capture key quantum phenomena, including electron correlation and relativistic effects. It will also investigate how experimental inaccuracies or imprecision impact XRWFs’ physical reliability, significantly advancing the foundations of quantum crystallography.
Objective
The aim of this project is the physical interpretation of the X-Ray restrained wave function (XRWF), obtained from a state-of the-art method of quantum crystallography, which allows one to derive model wave functions from a combination of the measured elastic X-ray scattering and quantum chemical calculations. Among various experimental wave function reconstruction techniques, XRWF approach provides the largest array of information on (potentially) any chemical system. However, no assessment of the meaning and physical plausibility of the resulting wave function has been proposed so far. Given the enormous impact of quantum information theory, this deficiency prevents an efficient use and development of the method. In fact, the electron correlation and relativity (among other phenomena) induce effects that one expects to retrieve with the XRWF approach, but at present the precise accuracy of their description by XRWF is unknown (only some features attributed to those causes have been investigated in details). The goal of this project is to develop a reliable methodology for the correct estimation of ability of XRWFs to include these effects and apply it to the current version XRWF method. In addition, this study will investigate how the lack of experimental accuracy and precision may affect the physical reliability of the resulting XRWFs. The results of this research are expected to significantly impact the rapidly growing field of quantum crystallography, providing tools to estimate the quality of the wave functions retrieved from experiments and to design appropriate corrections to improve the method.
This project will be conducted at Politecnico di Milano under the supervision of one of the leading experts in the field of quantum crystallography Prof. Piero Macchi. It will help me develop and accelerate my academic career as a quantum crystallographer, bringing me key missing competences and increasing my recognition in the field.
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 physical sciences quantum physics
- natural sciences earth and related environmental sciences geology mineralogy crystallography
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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.1.2 - Marie Skłodowska-Curie Actions (MSCA)
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Topic(s)
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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
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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
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(opens in new window) HORIZON-MSCA-2025-PF
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20133 Milano
Italy
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