|Unified Density-Functional Treatment of Dynamical, Nondynamical, and Dispersion Correlations|
| Axel D. Becke, Erin R. Johnson, and Felix Kannemann|
Department of Chemistry, Dalhousie University, Halifax, NS, B3H4J3, Canada
|We have derived real-space density-functional models for all three correlation types of importance in chemistry: dynamical, nondynamical, and dispersion, and have unified them in an approach called “DF07” [J. Chem. Phys. 127, 124108 (2007)]. DF07 will be summarized and recent thermochemical benchmark results will be presented, including tests on transition-metal complexes.|
The models underlying DF07 are post-exact-exchange, thus free of the many well-known failures of local GGA-type exchange approximations. Computation of the exact exchange energies and exact exchange-energy densities required by DF07 is costly, however, and a GGA-type reformulation is desirable. Our first steps in this direction will be discussed.