Theoretical investigation on light-driven ultrafast dynamics in nanoscale

In this doctoral thesis, the three pillars of theoretical modeling such as interpretation, confirmation and prediction, have underlined the importance of simulations techniques in femtochemistry on the analysis and understanding of experimental data and the vaticination of photoinduced charge transfer. The significance and novelty of the studies presented is that due to the several challenges on the accurate description of the charge transfer processes involving the systems of interest, the benefits of the DFT and DFTB based calculations are highlighted. From the ground state description, the computation of X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS) and the excited states studies applying the real-time Ehrenfest approach in the TDDFTB framework. This last method is a valuable tool for the study of large systems for new materials design with applications in photochemistry and nanophotonics. This work could be useful for the investigation on this topic in the near future.