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.
Keywords
Hybrid functionalLimit (mathematics)PhysicsDensity functional theoryEnergy (signal processing)Energy functionalVariety (cybernetics)Local-density approximationStatistical physicsExchange interactionQuantum electrodynamicsQuantum mechanicsMathematical analysisMathematicsStatistics
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Publication Info
- Year
- 1988
- Type
- article
- Volume
- 38
- Issue
- 6
- Pages
- 3098-3100
- Citations
- 52422
- Access
- Closed
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Cite This
Axel D. Becke
(1988).
Density-functional exchange-energy approximation with correct asymptotic behavior.
Physical review. A, General physics
, 38
(6)
, 3098-3100.
https://doi.org/10.1103/physreva.38.3098
Identifiers
- DOI
- 10.1103/physreva.38.3098