Contacts:
Supervisor(s):
Prof. Giovanni Granucci
Title of the PhD project:
Nonadiabatic trajectories methods for the simulation of photodynamics in multichromophoric systems, with applications in photobiology and materials science.
Abstract of the PhD project:
The photochemical reaction studies have attracted the interest of many scientists due to their diverse applications and by their essential role in many scientific fields. In the last years, computational chemistry has proven to be an efficient tool to investigate the photophysics and photochemical processes in molecules, and in particular for the interpretation of experimental results. The development of techniques for nonadiabatic dynamics simulations has already led to significant advances in this field. Still, there are several challenges to be addressed, especially when dealing with large systems. In order to tackle this problem, my research project aims the formulation and implementation of a "divide and conquer" procedure to treat excited states in systems containing two or more chromophores, within the semiempirical FOMO-CI method, in order apply it in the nonadiabatic dynamics of large systems and complex processes.
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