Simulation of electronic excitation and emission spectra using advanced molecular dynamics combined with TDDFT. Ghent University
Spectroscopy involving electronic excited states aims at providing insight into the electronic structure and light-matter interactions of materials. New theoretical developments, such as time-dependent density functional theory (TD-DFT), enable the study of large systems containing up to 400 atoms. Here, we will combine detailed electronic structure methods – and in particular the popular TD-DFT method – with the exploration of energy ...