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Hartree–Fock exchange energy of an inhomogeneous electron gas
Abstract
We examine the short‐range behavior of the spherically averaged Hartree–Fock exchange charge density by performing a simple Taylor expansion. On the basis of this expansion, a theoretical model is constructed that generates gradient correction terms to the local density approximation for the exchange energy of an inhomogeneous electron gas. In particular, we derive the X αβ exchange energy functional and a theoretical value for the parameter β. Our value for β agrees well with previous empirical estimates, and with empirical calculations in the present work.
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Citations
Cited by
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Self-citationMardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., Burns, L. A., Crawford, T. D., Dawson, W., de Jong, W. A., et al. (2024) · Electronic Structure · doi:10.1088/2516-1075/ad48ec · Cited by 24
Metadata
- Authors
- Becke, A. D.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1983-06
- Volume
- 23
- Issue
- 6
- Pages
- 1915-1922
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W1968210381
- Cited by
- 286
- References
- 0
- FWCI
- 1.65
- Type
- journal article
- Language
- en
- Open access
- closed
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- Becke, A. D. (1983). Hartree–Fock exchange energy of an inhomogeneous electron gas. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560230605
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