Rationale for mixing exact exchange with density functional approximations
Publication type: Journal Article
Publication date: 1996-12-08
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
DOI:
10.1063/1.472933
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Density functional approximations for the exchange-correlation energy EDFAxc of an electronic system are often improved by admixing some exact exchange Ex: Exc≊EDFAxc+(1/n)(Ex−EDFAx). This procedure is justified when the error in EDFAxc arises from the λ=0 or exchange end of the coupling-constant integral ∫10 dλ EDFAxc,λ. We argue that the optimum integer n is approximately the lowest order of Görling–Levy perturbation theory which provides a realistic description of the coupling-constant dependence Exc,λ in the range 0≤λ≤1, whence n≊4 for atomization energies of typical molecules. We also propose a continuous generalization of n as an index of correlation strength, and a possible mixing of second-order perturbation theory with the generalized gradient approximation.
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PERDEW J. P., Ernzerhof M., BURKE K. Rationale for mixing exact exchange with density functional approximations // Journal of Chemical Physics. 1996. Vol. 105. No. 22. pp. 9982-9985.
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PERDEW J. P., Ernzerhof M., BURKE K. Rationale for mixing exact exchange with density functional approximations // Journal of Chemical Physics. 1996. Vol. 105. No. 22. pp. 9982-9985.
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TY - JOUR
DO - 10.1063/1.472933
UR - https://doi.org/10.1063/1.472933
TI - Rationale for mixing exact exchange with density functional approximations
T2 - Journal of Chemical Physics
AU - PERDEW, JOHN P.
AU - Ernzerhof, Matthias
AU - BURKE, KIERON
PY - 1996
DA - 1996/12/08
PB - AIP Publishing
SP - 9982-9985
IS - 22
VL - 105
SN - 0021-9606
SN - 1089-7690
ER -
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BibTex (up to 50 authors)
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@article{1996_PERDEW,
author = {JOHN P. PERDEW and Matthias Ernzerhof and KIERON BURKE},
title = {Rationale for mixing exact exchange with density functional approximations},
journal = {Journal of Chemical Physics},
year = {1996},
volume = {105},
publisher = {AIP Publishing},
month = {dec},
url = {https://doi.org/10.1063/1.472933},
number = {22},
pages = {9982--9985},
doi = {10.1063/1.472933}
}
Cite this
MLA
Copy
PERDEW, JOHN P., et al. “Rationale for mixing exact exchange with density functional approximations.” Journal of Chemical Physics, vol. 105, no. 22, Dec. 1996, pp. 9982-9985. https://doi.org/10.1063/1.472933.