Dr. Aleksey Kocherzhenko joins the group

December 15, 2015

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!

Our DOE proposal is funded! We'll be developing methods for modeling excited states in solution.

September 15, 2015

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

Our collaboration with Johnson group looking at the size-dependent delocalization error in DFT is published in JCP

May 20, 2015

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: