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.
Keywords
Density functional theoryStatistical physicsOrbital-free density functional theoryHybrid functionalQuantumKinetic energyPhysicsBiological systemQuantum mechanics
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Publication Info
- Year
- 1999
- Type
- article
- Volume
- 110
- Issue
- 13
- Pages
- 6158-6170
- Citations
- 17920
- Access
- Closed
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Cite This
Carlo Adamo,
Vincenzo Barone
(1999).
Toward reliable density functional methods without adjustable parameters: The PBE0 model.
The Journal of Chemical Physics
, 110
(13)
, 6158-6170.
https://doi.org/10.1063/1.478522
Identifiers
- DOI
- 10.1063/1.478522