• Milestone

Density-functional exchange-energy approximation with correct asymptotic behavior

A. D. Becke
Phys. Rev. A 38, 3098 – Published 1 September 1988
An article within the collection: Physical Review A 50th Anniversary Milestones
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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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This article appears in the following collection:

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.

Authors & Affiliations

A. D. Becke

  • Department of Chemistry, Queen’s University, Kingston, Ontario, Canada K7L3N6

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Issue

Vol. 38, Iss. 6 — September 1988

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