Generalized gradient approximation model exchange holes for range-separated hybrids
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- 21 May 2008
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 128 (19) , 194105
- https://doi.org/10.1063/1.2921797
Abstract
We propose a general model for the spherically averaged exchange hole corresponding to a generalized gradient approximation (GGA) exchange functional. Parameters are reported for several common GGAs. Our model is based upon that of Ernzerhof and Perdew [J. Chem. Phys. 109, 3313 (1998)]. It improves upon the former by precisely reproducing the energy of the parent GGA, and by enabling fully analytic evaluation of range-separated hybrid density functionals. Analytic results and preliminary thermochemical tests indicate that our model also improves upon the simple, local-density-based exchange hole model of Iikura et al. [J. Chem. Phys. 115, 3540 (2001)].Keywords
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