Electronic Excitations and Molecular Dynamics

Research group at the Science Institute and Faculty of Physical Sciences of the University of Iceland.

We develop and apply novel computational methods based on density functional theory to model electronic excitations in molecular and condensed-phase systems. The applications focus on photoactive organic and transition metal compounds for solar energy conversion and photocatalysis. Using atomic-scale simulations of light-driven chemical dynamics, our goal is to bridge underlying mechanisms with direct observations from ultrafast experiments conducted at synchrotrons and X-ray free electron lasers.