Dynamics of excited electrons in nanostructures from real-time time-dependent DFTB

CRISTIAN GABRIEL SANCHEZ

Bremen

Workshop; Charge carrier dynamics in nanostructures: optoelectronic and photo-stimulated processes; 2017

CECAM

My group has been working for more than ten years on the development and application of new simulation methods to describe the dynamics of electrons under the influence of external electromagnetic fields. Within this framework we have implemented techniques that permit the study of real time electron dynamics both within and outside the linear response regime for systems of thousands of atoms. Our methods are particularly suited for the study of nano systems, allowing us to reach systems sizes relevant for the experimental scale (of the order of several nm). This is possible due to a combination of model Hamiltonian (we use DFTB), simple but powerful methods for the integration of the equation of motion of the one particle density matrix and the use of of multi level parallelism .In this talk I will present some of our most recent results concerning ultrafast photo-induced charge transfer in dye semiconductor complexes, hot-electron generation generation in metallic nanoparticles, injection of these excited carriers into molecules and oxides as well as their ability to induce chemical reactions such as CO dissociation.