Computational Molecular Photophysics
In this chapter we present an introductory overview of the basic
theoretical concepts of computational molecular photophysics.
First, the nature and properties of electronic excitations are
considered, with special attention to transition moments and
vibrational contributions. Then, the main photophysical processes
involving the electronic excited states are examined, focusing in
particular on nonradiative deactivation phenomena. Finally, we
present a brief review of computational methods commonly applied
for the description of molecular excitations. Special emphasis is
given to the conﬁguration-interaction (CI) method and the time-
dependent density functional theory (TD-DFT), discussing some
technical details and outlining advantages and limitations.