Real-time electron dynamics in condensed matter: insights from wave packet propagation

During the last decades, electron dynamics in condensed matter systems has become a central topic in theoretical and computational physics and chemistry. The time evolution of electronic states plays a key role in many physical and chemical processes, from charge transport and energy transfer to light-matter interaction, surface reactivity, and ultrafast relaxation phenomena. In particular, the lifetime of electronically excited states is often a crucial quantity, since it determines if an excitation can trigger charge separation, chemical transformation, energy dissipation, or other fundamental processes before relaxation takes place. In this context, Wave Packet Propagation (WPP) provides a natural and powerful framework to describe the real-time evolution of electronic excitations in complex systems. By following the dynamics of an electronic wave packet in time, this methodology offers direct access to propagation, excitation, and decay processes that are otherwise difficult to characterize. In this talk, the basic theoretical ideas behind Wave Packet Propagation with explicit consideration of the atomic structure will be introduced, together with relevant aspects of its computational implementation. Finally, several representative applications will be discussed, illustrating how this approach can provide microscopic insight into electron dynamics in condensed matter systems.

Zoom: https://dipc-org.zoom.us/j/91771128540

Youtube: https://youtube.com/live/69kNuYbLAfE