Electronic and Optical Excitations in Transition-Metal Oxide Clusters

Transition-metal oxide systems are technologically and scientifically important, but it is challenging to correctly compute their excited-state properties from first principles due to strong electron correlations inherent in them. We apply various flavors of GW-BSE and TDDFT methods to early (Sc and Ti) and late (Ni, Cu, and Zn) transition-metal oxide clusters and compare our computational results with experimental data. Based on the comparison, we discuss the level of theory and approximations that allow us to predict the electronic and optical properties of transition-metal oxide systems accurately and efficiently.