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

Carlo Adamo; Vincenzo Barone · The Journal of Chemical Physics · 1999

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Author / responsible party
Carlo Adamo; Vincenzo Barone
Publisher
The Journal of Chemical Physics
Year
1999
Language
English

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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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APA 7

Adamo, C. & Barone, V. (1999). Toward reliable density functional methods without adjustable parameters: The PBE0 model. https://doi.org/10.1063/1.478522

MLA

Adamo, Carlo, and Vincenzo Barone. "Toward reliable density functional methods without adjustable parameters: The PBE0 model." 1999. https://doi.org/10.1063/1.478522.

Chicago

Adamo, Carlo and Vincenzo Barone. 1999. "Toward reliable density functional methods without adjustable parameters: The PBE0 model.". https://doi.org/10.1063/1.478522.

Harvard

Adamo, C. and Barone, V. 1999, Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, available at: https://doi.org/10.1063/1.478522 [Accessed 7 Aug. 2026].

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Title
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Author / contributors
Carlo Adamo; Vincenzo Barone
Publisher
The Journal of Chemical Physics
Publication year
1999
Language
English

Subjects

Explore related resources through these subjects.

Density functional theory; Statistical physics; Orbital-free density functional theory; Hybrid functional; Quantum; Kinetic energy; Physics; Biological system; Quantum mechanics; Biology
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