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

Journal of Chemical Physics - Tập 110 Số 13 - Trang 6158-6170 - 1999
Carlo Adamo1, Vincenzo Barone2
1Dipartimento di Chimica Università della Basilicata, Via N. Sauro 85, I-85100 Potenza, Italy
2Dipartimento di Chimica, Università `Federico II', via Mezzocannone 4, I-80134 Napoli, Italy

Tóm tắt

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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