TY - JOUR AU - Golubev, Nikolay AU - Vaníček, Jiří PY - 2022/06/29 Y2 - 2024/03/29 TI - Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules JF - CHIMIA JA - Chimia VL - 76 IS - 6 SE - Scientific Articles DO - 10.2533/chimia.2022.575 UR - https://www.chimia.ch/chimia/article/view/2022_575 SP - 575-581 AB - <p>Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of fundamental physics behind the electron-nuclear interactions and dynamics, accurate numerical simulations of light-induced processes taking place in polyatomic molecules remain a formidable challenge. Here, we review a recently developed theoretical approach for evaluating electronic coherences in molecules, in which the ultrafast electronic dynamics is coupled to nuclear motion. The presented technique, which combines accurate <em>ab initio</em> on-the-fly simulations of electronic structure with efficient semiclassical procedure to compute the dynamics of nuclear wave packets, is not only computationally efficient, but also can help shed light on the underlying physical mechanisms of decoherence and revival of the electronic coherences driven by nuclear rearrangement.</p> ER -