Dr. Sebastian Mai
Institut für theoretische Chemie, Universität Wien
spricht zum Thema
Vibronic coupling models through the lens of trajectory surface hopping
Nonadiabatic dynamics simulations are among the most important computational tools to investigate and understand ultrafast photoinduced processes in molecules. At the Institute of Theoretical Chemistry at the University of Vienna, we develop the SHARC (Surface Hopping including ARbitrary Couplings) method and its associated SHARC software package. Since its first release in 2014, the package has significantly grown, culminating in the release of SHARC 4.0 in May 2025. More recently, cost-efficient vibronic coupling (VC) models were included in SHARC to expand dramatically the feasibility of investigating the dynamics in stiff molecules with expensive electronic structure. In the talk, I will provide an overview over the main ideas that led to the creation of SHARC 4.0, as well as how SHARC 4.0 facilitates the use of the efficient VC models. I will introduce the employed VC model, its parametrization scheme, as well as the VC/MM hybrid method that can bring VC models into the condensed phase. Along with these points, I will present several illustrating examples.
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