Student Posters Repository

The computational modelling of chemistry from first principles in general is hard: the Schrödinger equation must be solved for molecular systems, and such a task is prohibitively expensive due to the exponential scaling of the simulation cost with respect to number of particles. The Born-Oppenheimer approximation is used to facilitate such calculations, separating nuclear and electronic degrees of freedom in what is called an adiabatic propagation. Yet, on systems where there might be several electronic states coming into play, such as metallic surface systems, the approximation break and nonadiabatic dynamics come into play, rendering the calculations unfeasible within reasonable computation times. The aim of my project was to develop a novel method for such simulations, which is able to properly model all the interesting physical phenomena of such reactions while avoiding the large computational cost.