Article,

Coupling of short-range density-functional with long-range post-hartree-fock methods

, , and .
Zeitschrift fur Phys. Chemie, 224 (3-4): 481–491 (2010)
DOI: 10.1524/zpch.2010.6119

Abstract

A review is given on recent work with range-separated hybrid density-functional approaches, using accurate wavefunction-based ab initio methods for the treatment of the long-range inter-electronic interaction. It is shown that in many cases results can be improved with respect to the borderline methods, since the hybrid approach is less basis-set dependent than in the pure ab initio case, and deficiencies of pure DFT for weak interactions are efficiently removed. However, there is still need for improvement of currently available short-range density functionals. © by Oldenbourg Wissenschaftsverlag, München.

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