Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

Exposing a molecule to intense light pulses may bring this nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding fundamental physics behind electron-nuclear interactions dynamics, accurate numerical simulations light-induced processes taking place polyatomic molecules remain formidable challenge. Here, we review recently developed theoretical approach for evaluating coherences molecules, which ultrafast is coupled motion. The presented technique, combines ab initio on-the-fly structure with efficient semiclassical procedure compute wave packets, not only computationally efficient, but also can help shed on underlying physical mechanisms decoherence revival driven by rearrangement.