Modeling electron detachment with efficient electronic structure methods

Metal oxide clusters can serve as molecular models of surface defect sites and can be probed using well established experimental techniques such as photoelectron spectroscopy. However, definitive spectral assignments often require corroborating computational simulations. Such calculations can be significantly complicated by the presence of unpaired and strongly correlated electrons and can further challenge interpretations of computational results. This talk will describe our lab's recent studies of these systems and our efforts to develop new efficient methods for treating the complicated electronic structures often encountered in these systems, with a focus on advances impacting collaborations with experimentalists.