Speaker: Shirin Faraji, Heinrich-Heine Universität Düsseldorf

Light-driven processes such as the photovoltaic effect, charge migration, and proton-coupled electron transfer are fundamentally quantum in nature and central to technologies like optogenetics, photopharmacology, and photoresponsive materials. However, accurate modeling remains challenging due to (i) the need for high-level electronic structure methods, (ii) coupled electron-nuclear dynamics, and (iii) the effect of the complex environment.

Recent progress in direct dynamics approaches—such as semiclassical trajectory surface hopping and on-the-fly quantum dynamics—has significantly enhanced the ability to simulate such processes. Nevertheless, the computational burden remains substantial, particularly due to the large number of required electronic structure calculations. This challenge is addressed by a database-accelerated framework that combines interpolation techniques and adaptive sampling to drastically reduce computational effort. Moreover, integration with a quantum mechanics/molecular mechanics scheme enables the explicit treatment of complex environments.

The focus is on software infrastructure and efficient implementation, designed for rapid prototyping and development in data-science contexts. Representative test systems demonstrate the strengths and limitations of the framework, highlighting the trade-off between accuracy and efficiency. The presented computational framework paves the way for more routine simulations of complex light-driven processes in realistic environments.