Title: Visualizing ultrafast correlated electron dynamics in molecules and nanostructures

Speaker: Prof. Jean Christophe Tremblay, Freie University

Abstract: In this talk, I will present ultrafast electron dynamics in a few selected molecules and nanostructures using systematically improvable, wave function-based ab-initio methods. We first introduce our simulation technique based on the (explicitly) time-dependent configuration interaction method, as applied to the example of a germanium impurity embedded in a silicon matrix. We then demonstrate how time-dependent electronic fluxes and flux density maps can be used to visualize N-electron dynamics simulations. This provides an insightful and intuitive microscopic representation of charge transfer and localization processes in transient many-body electronic wave packets. To illustrate the properties of the method, the imaging toolset is applied to investigate electron mi- gration in selected molecular test systems (e.g., benzene, lithium hydride, H+3), as well as the charge segregation in an organic dye-sensitized solar cell. Finally, the mechanism of light-induced hole migration in HCCI+ observed in recent attosecond imaging experiments is discussed.