A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
Abstract
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).
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- September 2007
- DOI:
- Bibcode:
- 2007JChPh.127l4108B
- Keywords:
-
- 34.30.+h;
- 31.15.Ew;
- 33.15.Fm;
- Intramolecular energy transfer;
- intramolecular dynamics;
- dynamics of van der Waals molecules;
- Density-functional theory;
- Bond strengths dissociation energies