Journal of Chemical Physics, volume 110, issue 13, pages 6158-6170

Toward reliable density functional methods without adjustable parameters: The PBE0 model

1
 
Dipartimento di Chimica, Università della Basilicata, via N. Sauro 85, I-85100 Potenza Italy
2
 
Dipartimento di Chimica, Università “Federico II,” via Mezzocannone 4, I-80134 Napoli, Italy
Publication typeJournal Article
Publication date1999-04-01
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor4.4
ISSN00219606, 10897690
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.
GOST all authors (up to 50) Copy
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.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1063/1.478522
UR - https://doi.org/10.1063%2F1.478522
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 00:00:00
PB - American Institute of Physics (AIP)
SP - 6158-6170
IS - 13
VL - 110
SN - 0021-9606
SN - 1089-7690
ER -
BibTex |
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BibTex Copy
@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 = {American Institute of Physics (AIP)},
month = {apr},
url = {https://doi.org/10.1063%2F1.478522},
number = {13},
pages = {6158--6170},
doi = {10.1063/1.478522}
}
MLA
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MLA Copy
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%2F1.478522.
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