Project description
Advanced computational approach could shed more light on ultrafast X-ray photon dynamics
Modern attosecond pump-probe spectroscopies allow scientists to observe ultrafast processes involving electronic and nuclear motions, ionisation and relativistic effects of high-energy X-ray photons. Funded by the Marie Skłodowska-Curie Actions programme, the RAPPID project will aid in the theoretical description of these complex phenomena by developing a relativistic real-time time-dependent density functional theory approach. This approach will simulate out-of-equilibrium processes using a mixed quantum-classical electron-nuclear dynamic method. It will incorporate an adaptive scheme with flexible Gaussians to solve the time-dependent electronic equation-of-motion for capturing ionisation processes. RAPPID will deliver a framework that can describe ultrafast electron-nuclear processes, supporting experimental efforts at facilities such as the European X-Ray Free-Electron Laser Facility and the Extreme Light Infrastructure Attosecond Light Pulse, or ELI-ALPS, in Hungary.
Objective
Within RAPPID, I will develop a relativistic real-time time-dependent density functional theory (RT-TDDFT) based approach for simulating out-of-equilibrium processes observed in modern attosecond pump−probe spectroscopies. Their theoretical description presents a formidable task owing to the intricate interplay of electronic and nuclear motions, ionization processes and relativistic effects hallmarked for high energy x-ray photons.
Our objective is to address all these challenges through the formulation and implementation of mixed quantum-classical electron-nuclear dynamics based on Ehrenfest approach embedded with adaptive scheme with flexible Gaussians to solve the time-dependent electronic equation-of-motion for capturing ionization processes. The backbone of these developments will be the state-of-the-art relativistic atomic mean-field exact two-component (amfX2C) Hamiltonian within the context of RT-TDDFT.
These goals will be achieved by combining my expertise on ab-initio theory of ionization processes with the expertise of Dr. Repisky in development and implementation of novel relativistic approaches. In summary, RAPPID will deliver an advanced relativistic framework which is capable of describing ultrafast electron-nuclear processes including valence and core states for elements across the periodic table, and aligns synergistically with ongoing experimental endeavours performed for instance in European-XFEL or ELI-ALPS.
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 theoretical physics particle physics photons
- natural sciences physical sciences optics spectroscopy
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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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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-2023-PF-01
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814 99 Bratislava
Slovakia
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