Kubo's generating function approach has been employed for simulating from first principles the spectral band shapes of singlet–triplet transitions of some aromatic compounds, representative for their rigid structures and aromatic characters of those used in solid-state optoelectronic devices. That approach yields Franck–Condon weighted densities of states in excellent agreement with experimental results, opening the way for reliable calculations of the rates of nonradiative singlet–triplet transitions, an important step for the in silico optimization of the molecular structure of dyes for solar energy conversion cells and for light-emitting diodes.
" First-Principle Calculations of the Band Shapes of Singlet–Triplet Transitions "