The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Generalized gradient approximation model exchange holes for range-separated hybrids
Open accessAbstract
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)].
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Metadata
- Authors
- Henderson, T. M., Janesko, B. G., & Scuseria, G. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-05-21
- Volume
- 128
- Issue
- 19
- Pages
- 194105-194105
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2067428306
- Cited by
- 282
- References
- 2
- FWCI
- 8.70
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Henderson, T. M., Janesko, B. G., & Scuseria, G. E. (2008). Generalized gradient approximation model exchange holes for range-separated hybrids. The Journal of Chemical Physics. https://doi.org/10.1063/1.2921797
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