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Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
Abstract
Generalized gradient approximations have been used to calculate the potential energy curves for six rare gas diatomic molecules. Several generalized gradient approximations are found to provide a good description of binding in these diatomic molecules and show a significant improvement over the local density approximation in the prediction of bond lengths and dissociation energies. It is shown here that the behavior of an exchange functional in the region of small density and large density gradient plays a very important role in the ability of the functional to describe this type of van der Waals attraction.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-citation
Cited by
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
A Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
Perdew, J. P., Tao, J., Staroverov, V. N., & Scuseria, G. E. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1665298 · Cited by 567
Tests of a ladder of density functionals for bulk solids and surfaces
Staroverov, V. N., Scuseria, G. E., Tao, J., & Perdew, J. P. (2004) · Physical Review B · doi:10.1103/physrevb.69.075102 · Cited by 414
Tran, F., Laskowski, R., Blaha, P., & Schwarz, K. (2007) · Physical Review B · doi:10.1103/physrevb.75.115131 · Cited by 375
Metadata
- Authors
- Zhang, Y., Pan, W., & Yang, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-11-15
- Volume
- 107
- Issue
- 19
- Pages
- 7921-7925
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2041321224
- Cited by
- 312
- References
- 1
- FWCI
- 6.77
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zhang, Y., Pan, W., & Yang, W. (1997). Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional. The Journal of Chemical Physics. https://doi.org/10.1063/1.475105
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
