Density-functional exchange-energy approximation with correct asymptotic behavior
- 1 September 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 38 (6), 3098-3100
- https://doi.org/10.1103/physreva.38.3098
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
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