Here we expand our studies of the size-dependent IP error to examine solution phase systems. We find that the IP error for non-exact exchange functionals is substantial in explicit solvent. For more, check out the article.
Aleksey brings a lot of knowledge in charge transfer and transport dynamics and model Hamiltonian methods from a post-doc in Birgitta Whaley's group at UC Berkeley and Ph.D. training with Ferdinand Grozema and Laurens Siebbeles at Delft University. Welcome Aleksey!
Christine is PI on a DOE proposal to collaborate with Tom Markland at Stanford and Aurora Clark at Washington State University on the "Development of Approaches to Model Excited State Charge and Energy Transfer in Solution." Our proposed will bring together excited state electronic structure methodology in both the linear response and time domains, quantum dynamics on both ground and excited states, and solvation
Christine is once again co-organizing a Telluride week-long workshop on modeling excited states. These small (~30 faculty) workshops are a great way to exchange ideas and the latest research. She will be attending a workshop the following week on modeling quantum effects in the condensed phase.
Makenzie attended the 2015 POGIL Southwest Regional Workshop, where she learned about using the POGIL methodology in the classroom. These POGIL methods will be used in this fall's Chem 112 Quantum Chemistry course.
This was paper expands on our previous work that showed that there were opposite trends in the amount of exact exchange needed for Koopmans' ionization potential and accurate excitation energies. Here we show that this is due to the DFT delocalization error leading to a systematic underestimation of the computed IP: http://scitation.aip.org/content/aip/journal/jcp/142/18/10.1063/1.4920947