Open Access
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Publication type: Journal Article
Publication date: 1997-02-17
scimago Q1
wos Q1
SJR: 2.856
CiteScore: 15.6
Impact factor: 9.0
ISSN: 00319007, 10797114
General Physics and Astronomy
Abstract
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density-functional solutions do not. For these broken-symmetry solutions, the UHF atomization energies become 17, 220, and 141 kcalymol, respectively, and the mean absolute error of all the UHF atomization energies becomes 69.8 kcalymol. The PBE correlation energy of the two-electron ions of nuclear charge Z ! ` should be corrected to 20.0479 hartree, consistent with the PBE value v 0.046644 stated in the Letter. The quoted value 20.0482 hartree was obtained from the more refined v 0.046920 of G. G. Hoffman, Phys. Rev. B 45, 8730 (1992). Reference [6] should have been “A. C. Scheiner, J. Baker, and J. W. Andzelm, J. Comput. Chem. (to be published)”.
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PERDEW J. P. et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] // Physical Review Letters. 1997. Vol. 78. No. 7. p. 1396.
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PERDEW J. P., BURKE K., Ernzerhof M., Ernzerhof M. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] // Physical Review Letters. 1997. Vol. 78. No. 7. p. 1396.
Cite this
RIS
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TY - JOUR
DO - 10.1103/PhysRevLett.78.1396
UR - https://doi.org/10.1103/PhysRevLett.78.1396
TI - Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
T2 - Physical Review Letters
AU - PERDEW, JOHN P.
AU - BURKE, KIERON
AU - Ernzerhof, Matthias
AU - Ernzerhof, M.
PY - 1997
DA - 1997/02/17
PB - American Physical Society (APS)
SP - 1396
IS - 7
VL - 78
SN - 0031-9007
SN - 1079-7114
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1997_PERDEW,
author = {JOHN P. PERDEW and KIERON BURKE and Matthias Ernzerhof and M. Ernzerhof},
title = {Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]},
journal = {Physical Review Letters},
year = {1997},
volume = {78},
publisher = {American Physical Society (APS)},
month = {feb},
url = {https://doi.org/10.1103/PhysRevLett.78.1396},
number = {7},
pages = {1396},
doi = {10.1103/PhysRevLett.78.1396}
}
Cite this
MLA
Copy
PERDEW, JOHN P., et al. “Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)].” Physical Review Letters, vol. 78, no. 7, Feb. 1997, p. 1396. https://doi.org/10.1103/PhysRevLett.78.1396.