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.
- Received 17 March 1988
DOI:https://doi.org/10.1103/PhysRevA.38.3098
©1988 American Physical Society
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Physical Review A 50th Anniversary Milestones
The collection contains papers that have made important contributions to atomic, molecular, and optical physics and quantum information by announcing significant discoveries or by initiating new areas of research.