Project description
New approach to study electron-attached states in molecules
When electrons interact with molecules, they can form short-lived states called electronic resonances, which play a key role in autoionisation and Auger decay. Autoionisation happens when an excited electron in a molecule transfers its energy to another electron, causing it to escape the molecule. Auger decay is a similar process where an electron fills a vacancy in a lower energy level, and the excess energy ejects another electron. These resonances are difficult to study because they exist in the continuum and eventually decay, making them hard to describe using traditional quantum mechanics. Supported by the Marie Skłodowska-Curie Actions programme, the CAP-MR-ADC will develop a new, efficient computational approach using multireference theory and non-Hermitian quantum mechanics to better understand these complex processes.
Objective
Electronic resonances are ubiquitous in electron-molecule scattering, appearing as metastable continuum states that underpin key physical and chemical processes like autoionization, Auger decay, and Interatomic Coulombic Decay (ICD). Unlike bound states, these resonances exist within the continuum and eventually decay, posing a significant challenge for traditional Hermitian quantum mechanics, which cannot directly map resonances to discrete states. To address this, non-Hermitian quantum mechanics offers a framework that allows the quasi-bound nature of resonances to be analyzed through bound-state methods. While one-electron decay processes are relatively well described by single reference methods, two-electron decay mechanisms, including Auger decay and ICD, are significantly more complex due to their dependence on multielectronic configurations, requiring advanced treatment of electron correlation. As a result, multi-reference methodss offer a more robust framework for capturing these decay processes. This project aims to develop an innovative, computationally efficient method based on multireference theory to study electronic resonances in strongly correlated systems. To achieve this, I will integrate the recently developed multireference algebraic diagrammatic construction (MR-ADC) theory with non-Hermitian quantum mechanics. Collaboration with experts across molecular resonances, spectroscopy, quantum dynamics, and quantum chemistry will ensure cross-disciplinary knowledge transfer, advancing our understanding of electronic resonances and their broader applications.
Fields of science (EuroSciVoc)
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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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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
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
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2024-PF-01
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00-927 Warszawa
Poland
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