Journal of Chemical Physics, volume 110, issue 11, pages 5029-5036
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
Publication type: Journal Article
Publication date: 1999-03-15
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
DOI:
10.1063/1.478401
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
In order to discriminate between approximations to the exchange-correlation energy EXC[ρ↑,ρ↓], we employ the criterion of whether the functional is fitted to a certain experimental data set or if it is constructed to satisfy physical constraints. We present extensive test calculations for atoms and molecules, with the nonempirical local spin-density (LSD) and the Perdew–Burke–Ernzerhof (PBE) functional and compare our results with results obtained with more empirical functionals. For the atomization energies of the G2 set, we find that the PBE functional shows systematic errors larger than those of commonly used empirical functionals. The PBE ionization potentials, electron affinities, and bond lengths are of accuracy similar to those obtained from empirical functionals. Furthermore, a recently proposed hybrid scheme using exact exchange together with PBE exchange and correlation is investigated. For all properties studied here, the PBE hybrid gives an accuracy comparable to the frequently used empirical B3LYP hybrid scheme. Physical principles underlying the PBE and PBE hybrid scheme are examined and the range of their validity is discussed.
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Ernzerhof M., Scuseria G. E. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional // Journal of Chemical Physics. 1999. Vol. 110. No. 11. pp. 5029-5036.
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Ernzerhof M., Scuseria G. E. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional // Journal of Chemical Physics. 1999. Vol. 110. No. 11. pp. 5029-5036.
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TY - JOUR
DO - 10.1063/1.478401
UR - https://doi.org/10.1063%2F1.478401
TI - Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
T2 - Journal of Chemical Physics
AU - Ernzerhof, Matthias
AU - Scuseria, Gustavo E.
PY - 1999
DA - 1999/03/15 00:00:00
PB - American Institute of Physics (AIP)
SP - 5029-5036
IS - 11
VL - 110
SN - 0021-9606
SN - 1089-7690
ER -
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@article{1999_Ernzerhof,
author = {Matthias Ernzerhof and Gustavo E. Scuseria},
title = {Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional},
journal = {Journal of Chemical Physics},
year = {1999},
volume = {110},
publisher = {American Institute of Physics (AIP)},
month = {mar},
url = {https://doi.org/10.1063%2F1.478401},
number = {11},
pages = {5029--5036},
doi = {10.1063/1.478401}
}
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MLA
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Ernzerhof, Matthias, and Gustavo E. Scuseria. “Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional.” Journal of Chemical Physics, vol. 110, no. 11, Mar. 1999, pp. 5029-5036. https://doi.org/10.1063%2F1.478401.