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Generalized gradient approximation model exchange holes for range-separated hybrids
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...
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| Main Authors: | , , |
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| Formáid: | Artigo |
| Teanga: | Inglês |
| Foilsithe: |
American Institute of Physics
2008
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| Ábhair: | |
| Rochtain Ar Líne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2812874/ https://ncbi.nlm.nih.gov/pubmed/18500854 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2921797 |
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