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Density-functional exchange-energy approximation with correct asymptotic behavior
Abstract
Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report a gradient-corrected exchange-energy functional with the proper asymptotic limit. Our functional, containing only one parameter, fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Metadata
- Authors
- Becke, A. D.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 1988-09-01
- Volume
- 38
- Issue
- 6
- Pages
- 3098-3100
- ISSN
- 0556-2791 (ISSN-L)
- OpenAlex
- W2086957099
- Cited by
- 53,711
- References
- 0
- FWCI
- 6.06
- Type
- journal article
- Language
- en
- Open access
- closed
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- Becke, A. D. (1988). Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A. https://doi.org/10.1103/physreva.38.3098
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