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Generalized gradient approximation model exchange holes for range-separated hybrids.
- Source :
-
Journal of Chemical Physics . 5/21/2008, Vol. 128 Issue 19, p194105. 9p. 2 Charts, 8 Graphs. - Publication Year :
- 2008
-
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)]. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 128
- Issue :
- 19
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 32182604
- Full Text :
- https://doi.org/10.1063/1.2921797