Cycle / Years
40th cycle [2024-2027]
Contacts
Supervisor(s)
Prof. Giovanni Granucci, Prof. Claudio Amovilli
Title of the PhD project
Modeling the dynamics of exciton-polaritons of multi-chromophoric systems
Abstract of the PhD project
Polaritons are hybrid states that emerge when there is a strong interaction between light and matter. In molecular aggregates the effects of exciton and light-matter couplings can add together, leading to the formation of exciton-polaritons. These have displayed interesting phenomena, including superfluidity, long-range energy and charge transfer, and controlled chemical reactions. Exciton-polaritons are potentially interesting for optoelectronic applications, light harvesting, and polariton-mediated chemistry.
This PhD project aims to develop a theoretical framework to investigate the properties and dynamics of exciton-polaritons that form in different systems, such as plasmonic or Fabry-Perot cavities, or in cavity-free conditions. To treat multi-chromophoric systems, the exciton model will be used in the construction of potential energy surfaces. The interaction between the system and the external environment will be taken into account using a quantum mechanics/molecular mechanics (QM/MM) scheme. System dynamics will then be studied using trajectory-based mixed quantum-classical schemes, such as the Direct Trajectory Surface Hopping (DTSH) method.
Academic Fields and Disciplines (SSD), main and secondary
CHIM02
Educational and third mission activities
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International
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Publications
• S. Botticelli, D. Accomasso, G. Granucci, “A semi-focused multi-state variant of the mapping approach to surface hopping”, J. Chem. Phys., 2025, 163, 224124 (DOI: 10.1063/5.0301766).
Oral communications at conferences
• S. Botticelli, E. Sangiogio Gil, G. Granucci, “A Frenkel Hamiltonian surface hopping approach to nonadiabatic dynamics of exciton-polaritons”, 4th International Symposium on Photonic and Electronic Molecular Machines (PEMM), Lyon, France, 13-16 July 2026.
Poster communications at conferences
• S. Botticelli, E. Sangiogio Gil, G. Granucci, “Modelling exciton-polaritons within an extended Frenkel Hamiltonian framework”, PLASMONICA, Pisa, Italy, 08-10 July 2026.
• S. Botticelli, E. Sangiogio Gil, G. Granucci, “Modelling exciton-polaritons with an expanded Frenkel Hamiltonian framework”, Chemistry for the Future International Conference, University of Pisa, Italy, 01-03 July 2026.
• S. Botticelli, D. Accomasso, G. Granucci, “Nonadiabatic dynamics with a Semifocused MASH”, European Conference in Computational & Theoretical Chemistry, University of Napoli, Italy, 15-18 September 2025.
• S. Botticelli, D. Accomasso, G. Granucci, “Modeling nonadiabatic dynamics with a semi-focused MASH”, Chemistry for the Future International Conference, University of Pisa, Italy, 07-09 July 2025.
• S. Botticelli, E. Sangiogo Gil, G. Granucci, “An analytical complete gradient of the exciton model energy”, Joint 50th Congress of the Physical Chemistry Division of the Società Chimica Italiana and 5th European Conference on Physical Chemistry (CDCF50&5thECPC), University of Pisa, Italy, 29 June - 3 July 2025.
Other achievements
• Organization of Chemistry For the Future Conference 2026 (CFF2026), University of Pisa, Department of Chemistry and Industrial Chemistry, 01-03 July 2026.
• Developer and maintainer of the MOPAC-PI program https://gitlab.com/granucci/mopacpi
• Developer of the EXASH program https://gitlab.com/e.sangiogogil/exash-excitonic-approach-for-surface-hopping-dynamics
Funding
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