Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo
1
,
2
Dipartimento di Chimica, Università “Federico II,” via Mezzocannone 4, I-80134 Napoli, Italy
|
Publication type: Journal Article
Publication date: 1999-04-01
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
DOI:
10.1063/1.478522
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results obtained for structural, thermodynamic, kinetic and spectroscopic (magnetic, infrared and electronic) properties are satisfactory and not far from those delivered by the most reliable functionals including heavy parameterization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 model a widely applicable method for both quantum chemistry and condensed matter physics.
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Adamo C., Barone V. Toward reliable density functional methods without adjustable parameters: The PBE0 model // Journal of Chemical Physics. 1999. Vol. 110. No. 13. pp. 6158-6170.
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Adamo C., Barone V. Toward reliable density functional methods without adjustable parameters: The PBE0 model // Journal of Chemical Physics. 1999. Vol. 110. No. 13. pp. 6158-6170.
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RIS
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TY - JOUR
DO - 10.1063/1.478522
UR - https://doi.org/10.1063/1.478522
TI - Toward reliable density functional methods without adjustable parameters: The PBE0 model
T2 - Journal of Chemical Physics
AU - Adamo, Carlo
AU - Barone, Vincenzo
PY - 1999
DA - 1999/04/01
PB - AIP Publishing
SP - 6158-6170
IS - 13
VL - 110
SN - 0021-9606
SN - 1089-7690
ER -
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BibTex (up to 50 authors)
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@article{1999_Adamo,
author = {Carlo Adamo and Vincenzo Barone},
title = {Toward reliable density functional methods without adjustable parameters: The PBE0 model},
journal = {Journal of Chemical Physics},
year = {1999},
volume = {110},
publisher = {AIP Publishing},
month = {apr},
url = {https://doi.org/10.1063/1.478522},
number = {13},
pages = {6158--6170},
doi = {10.1063/1.478522}
}
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MLA
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Adamo, Carlo, and Vincenzo Barone. “Toward reliable density functional methods without adjustable parameters: The PBE0 model.” Journal of Chemical Physics, vol. 110, no. 13, Apr. 1999, pp. 6158-6170. https://doi.org/10.1063/1.478522.
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