Self consistent polarization electronic structure

Wednesday, January 14, 2009 - 4:30pm - 5:00pm
EE/CS 3-180
Gregory Schenter (Pacific Northwest National Laboratories)
I will describe our efforts to enhance efficient electronic structure methods such as NDDO semiempirical theory and density functional theory (DFT) by adding self consistent polarization (SCP). This approach enhances the polarization response of an efficient electronic structure method while providing a consistent representation of the dispersive interaction that is based on second-order perturbation theory. The first application of this method resulted in the effective parameterization of the interaction of water clusters to reproduce the accurate MP2/CBS estimates of small water cluster binding energies as well as the intramolecular frequency shifts as a function of cluster size. Preliminary efforts to extend this approach to DFT electronic structure will be described in terms of Argon and water systems.
MSC Code: