Description

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This project develops computational methodologies for simulating time-resolved photoelectron spectra (TRPES) and characterizing relaxation dynamics of photoswitches in complex environments.

Expected Results

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1. Simulation of time-resolved photoelectron spectra providing interpretation of experimental signals.
2. Implementation of fragment-based electronic structure methods for efficient quantum-classical dynamics.
3. Characterization of conical intersection seams with multistate metadynamics and their fingerprints in the measured TRPES spectra.

Techniques to Be Used

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• Fragment-based quantum chemistry.
• Theoretical spectroscopy and quantum-classical dynamics.

Planned Secondments

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• MBI, Berlin (Oleg Kornilov): Experimental training in time-resolved spectroscopy to support theoretical simulations.
• UCT, Prague (Petr Slavicek): Training in modelling spectra in condensed phases and benchmarking fragment-based methods.
• SNS Pisa (Chiara Cappelli): Training in multireference quantum-chemistry and characterization of conical intersections in solution.

Additional Information

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The participation in the LUMIERE doctoral programme offers both academic and industrial career opportunities for successful doctoral candidates. The projects are carried out in well established scientific groups with excellent infrastructure and reach academic connections and opportunities. The LUMIERE network also includes four industrial partners, which will provide secondments to the doctoral candidates and expose them to the hi-tech industry, research and development. These secondments will strengthen technical skills of the candidates and help them to orient themselves in the forefront of commercial technological innovation. Several workshops tailored to the specific needs of the doctoral candidates of LUMIERE are planned within the network itself. These activities and a concrete career development plan developed with the participation of the students will strengthen future career prospects in science and industry.

Additional Information

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This position is part of the Marie Skłodowska-Curie Actions Training Network “Liquid phase Ultrafast photoeMIssion spEctroscopy of nonadiabatic photoREactions in biomimetic systems” (LUMIERE). The network is funded under the Horizon Europe programme and runs from 1 November 2024 to 31 October 2028.