A TD-DFT Approach for Polariton Chemistry: Polaritonic and Charge Transfer Excitations in Azobenzene Photoisomerization

The desire to control the interaction between surface plasmons and quantum systems as cells, molecules, polymeric macromolecules has boosted the progress in theoretical and experimental techniques for the effective manipulation of such objects. The work here presented is somehow at the frontier between quantum chemistry and nanophotonics, providing, within the TD-DFT framework, a deeply understanding of the coupling mechanisms between the azobenzene photoswitch and a prototype plasmonic nanocluster, showing the effects of the localized plasmon on strong-coupling and charge-transfer phenomena. © 2023, META Conference. All rights reserved.