AB-INITIO PREDICTION OF THE OPTICAL AND EXCITED STATE PROPERTIES OF NANOSTRUCTURE
WG2 members: Martijn Zwijnenburg, Enrico Berrardo, Pierre Guiglion, Milena Wobbe
This activity aims at predicting the optical and excited state properties of inorganic nanostructures in general and those made from reducible oxides in particular. Specifically we use a combination of Density Functional Theory (DFT), Time-Dependent Density Functional Theory (TD-DFT) and wavefunction-based methods to calculate nanostructure properties ranging from their absorption and luminescence spectra to the standard reduction potentials of their free charge carriers and bound excitons. We are specifically interested in modeling the physical and chemical processes that underlie photo- and electrocatalysis and thus put a lot of effort in correctly describing the interaction between nanostructures and their environment; e.g. solvent with redox-active solutes.