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Kubo’s generating function approach has been\udemployed for simulating from first principles the spectral band\udshapes of singlet−triplet transitions of some aromatic\udcompounds, representative for their rigid structures and\udaromatic characters of those used in solid-state optoelectronic\uddevices. That approach yields Franck−Condon weighted\uddensities of states in excellent agreement with experimental\udresults, opening the way for reliable calculations of the rates of\udnonradiative singlet−triplet transitions, an important step for\udthe in silico optimization of the molecular structure of dyes for\udsolar energy conversion cells and for light-emitting diodes

First-Principle Calculations of the Band Shapes of Singlet–Triplet Transitions