The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole
Abstract
The density-gradient expansion of the fermion exchange hole is analyzed in real space. Unlike the local-density approximation, the second-order gradient-expansion approximation is found to violate two important properties of the exact hole: The exact hole is negative everywhere, and represents a deficit of one electron. Imposition of these exact constraints leads to an accurate new density functional for the exchange energy. Residual errors in the exchange energy for atoms are about 1% of this quantity. The new functional approximation may be generalized to include correlation.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Self-citation
Cited by
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Metadata
- Authors
- Perdew, J. P.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1985-10-14
- Volume
- 55
- Issue
- 16
- Pages
- 1665-1668
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2019769300
- Cited by
- 506
- References
- 1
- FWCI
- 6.20
- Type
- journal article
- Language
- en
- Open access
- closed
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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.
