[Aspuru-Guzik Group List] Group meeting, Thu May 25, 3:30 PM, Div Room

Hi all, Tomorrow Roland Lindh and his postdoc Morgane Vacher will talk at group meeting. Morgane's title and abstract are included below and Roland's are attached. Best, Ian ----------------- Speaker: Morgane Vacher Title: Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence Abstract: Knowledge about the electronic motion in molecules is essential for our understanding of chemical reactions and biological processes. The advent of attosecond techniques opens up the possibility to induce electronic motion, observe it in real time, and potentially steer it. A fundamental question remains the factors influencing electronic decoherence and the role played by nuclear motion in this process. Here, we simulate the dynamics upon ionization of the polyatomic molecules paraxylene and modified bis-methylene-adamantane, with a quantum mechanical treatment of both electron and nuclear dynamics using the direct dynamics variational multiconfigurational Gaussian method. These simulations give new important physical insights about the expected decoherence process. In particular, we show that the decoherence of electron dynamics happens on the time scale of a few femtoseconds, with the interplay of different mechanisms: the dephasing is responsible for the fast decoherence while the nuclear overlap decay may actually help maintain it and is responsible for small revivals.