Density-functional exchange-energy approximation with correct asymptotic behavior

Becke, A. D.·1988·Physical Review A

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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.

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Authors: Becke, A. D.
Venue: Physical Review A
Publisher: American Physical Society (APS)
Published: 1988-09-01
Volume: 38
Issue: 6
Pages: 3098-3100
ISSN: 0556-2791 (ISSN-L)
DOI: 10.1103/physreva.38.3098
OpenAlex: W2086957099
Cited by: 53,711
References: 0
FWCI: 6.06
Type: journal article
Language: en
Open access: closed
Licence: link.aps.org/licenses/aps-default-license (vor)

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Density-functional exchange-energy approximation with correct asymptotic behavior

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