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Published on: December 4, 2017
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
1Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada.
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).
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