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The increasing need to simulate the dynamics of photoexcited molecular andnanosystems in the sub-picosecond regime demands new efficient tools able todescribe the quantum nature of matter at a low computational cost. By combiningthe power of the approximate DFTB method with the semiclassical Ehrenfestmethod for nuclear-electron dynamics we have achieved a real-timetime-dependent DFTB (TD-DFTB) implementation that fits such requirements. Inaddition to enabling the study of nuclear motion effects in photoinduced chargetransfer processes, our code adds novel features to the realm of static andtime-resolved computational spectroscopies. In particular, the opticalproperties of periodic materials such as graphene nanoribbons or the use ofcorrections such as the "LDA+U" and "pseudo SIC" methods to improve the opticalproperties in some systems, can now be handled at the TD-DFTB level. Moreover,the simulation of fully-atomistic time-resolved transient absorption spectraand impulsive vibrational spectra can now be achieved within reasonablecomputing time, owing to the good performance of the implementation and aparallel simulation protocol. Its application to the study of UV/visiblelight-induced vibrational coherences in molecules is demonstrated and opens anew door into the mechanisms of non-equilibrium ultrafast phenomena incountless materials with relevant applications.

A real-time time-dependent density functional tight-binding  implementation for semiclassical excited state electron-nuclear dynamics and  pump-probe spectroscopy simulations