Erik Donovan Hedegård

A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes

We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in. It employs the complex polarization propagator (CPP) formalism which allows calculations on complexes with a dense population of electronic states (such complexes are known to be problematic for conventional TD-DFT). We quantify the effect of the underlying structure and dynamics by classical molecular mechanics simulations, refined with a subsequent DFT or semiempirical optimization on a cluster. Moreover, we quantify the effect of employing different methods to set up the solvated system.