Density functional theory with accurate bond-breaking and band-gaps using generalized valence bond wave functions via the optimized effective potential method

COMP 435

Richard P Muller, rmuller@sandia.gov, Multiscale Dynamical Material Modeling, Sandia National Laboratories, Mail Stop 1322, PO Box 5800, Albuquerque, NM 87185-1322
The generalized valence bond (GVB) wave function provides a simple method of incorporating static electron correlation into an electronic wave function. We demonstrate that, by use of the optimized effective potential (OEP) method, we may make GVB wave functions into fully consistent density functional theory (DFT) functionals. In addition to advantages that many OEP functionals display, such as correct band gaps, OEP-GVB functionals also display correct bond dissociation behavior typical of GVB wave functions.
 

Bold Predictions in Theoretical Chemistry: A Symposium in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
9:00 AM-12:10 PM, Thursday, August 23, 2007 BCEC -- 160B, Oral

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007