Prof. Leticia González: Light-induced Dynamics of Transition Metal Complexes

J. Heyrovský Institute, Brdicka Lecture Hall

Disentangling the real-time evolution of transition metal complexes excited by light is challenging because it requires to consider nuclear and electronic degrees of freedom, as well as all the important non-adiabatic couplings. Our workhorse to study ultrafast time-resolved processes is a trajectory surface-hopping method that include simultaneously non-adiabatic and spin-orbit couplings between potential energy surfaces of same or different multiplicities, as it is required when metals are in place. In this talk, I will show examples in which our group is extending the applicability of excited state dynamics across spatial and time-scales to disentangle the motion of transition metal complexes. To study systems embedded in an environment we leverage multiscale methods, where quantum chemical models are combined with classical ones. Further, by introducing pre-parametrized potentials, it is possible to investigate systems that require sophisticated electronic structure methods in an extremely efficient manner.

Leticia González is a theoretical chemist. Her central research interest is the simulation of light-matter interactions at molecular level. She applies and develops methods to investigate photochemical systems, most notably the SHARC package (https://sharc-md.org/), able perform ab initio non-adiabatic molecular dynamics. She studied in Madrid, where she obtained her PhD with honors under the supervision of Manuel Yánez and Otilia Mó. Then she moved to the Freie Universität Berlin, to work in the group of Jörn Manz in the field of time-resolved processes. After her Habilitation in 2004, she obtained a professorship in the Friedrich-Schiller University in 2007, before she moved to the University of Vienna as full professor in 2011.