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Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988

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Author / responsible party
Axel D. Becke
Publisher
Physical review. A, General physics
Year
1988
Language
English

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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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APA 7

Becke, A. D. (1988). Density-functional exchange-energy approximation with correct asymptotic behavior. https://doi.org/10.1103/physreva.38.3098

MLA

Becke, Axel D. "Density-functional exchange-energy approximation with correct asymptotic behavior." 1988. https://doi.org/10.1103/physreva.38.3098.

Chicago

Becke, Axel D. 1988. "Density-functional exchange-energy approximation with correct asymptotic behavior.". https://doi.org/10.1103/physreva.38.3098.

Harvard

Becke, A. D. 1988, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical review. A, General physics, available at: https://doi.org/10.1103/physreva.38.3098 [Accessed 7 Aug. 2026].

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Title
Density-functional exchange-energy approximation with correct asymptotic behavior
Author / contributors
Axel D. Becke
Publisher
Physical review. A, General physics
Publication year
1988
Language
English

Subjects

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Hybrid functional; Limit (mathematics); Physics; Density functional theory; Energy (signal processing); Energy functional; Variety (cybernetics); Local-density approximation; Statistical physics; Exchange interaction; Quantum electrodynamics; Quantum mechanics
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