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On the large-gradient behavior of the density functional exchange energy
Abstract
A coordinate-space model of the exchange hole density, previously introduced by the author, is extrapolated to the case of very strongly inhomogeneous systems (i.e., large density gradients). As a result, we propose a new gradient-corrected exchange energy functional for application to atomic and molecular problems. The model provides theoretical estimates of the parameters in the functional, and these compare well with empirical values deduced from a least squares fit to exact atomic data.
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Metadata
- Authors
- Becke, A. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1986-12-15
- Volume
- 85
- Issue
- 12
- Pages
- 7184-7187
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2054139194
- Cited by
- 366
- References
- 0
- FWCI
- 1.17
- Type
- journal article
- Language
- en
- Open access
- closed
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- Becke, A. D. (1986). On the large-gradient behavior of the density functional exchange energy. The Journal of Chemical Physics. https://doi.org/10.1063/1.451353
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
