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

DOI PDF 被引用文献293件
  • Carlo Adamo
    Dipartimento di Chimica, Università della Basilicata, via N. Sauro 85, I-85100 Potenza Italy
  • Vincenzo Barone
    Dipartimento di Chimica, Università “Federico II,” via Mezzocannone 4, I-80134 Napoli, Italy

書誌事項

公開日
1999-04-01
DOI
  • 10.1063/1.478522
公開者
AIP Publishing

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説明

<jats:p>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.</jats:p>

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