A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations.
In previous work we have introduced exact-exchange-based density-functional models of dynamical, nondynamical, and dispersion correlations. We have not yet, however, been able to combine these models into a single energy functional. The problem is that interaction curves in van der Waals complexes are too repulsive. A simple solution is proposed in the present work resulting in an exact-exchange-based energy functional for all chemical interactions, from the weakest (dispersion) to the strongest (molecular bonds).
Becke
Axel D
AD
Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada.
Johnson
Erin R
ER