Present local and semilocal functionals show significant errors, for instance, in the energetics of small molecules and in the description of band gaps. One possible solution to these problems is the introduction of exact exchange and hybrid functionals. A plane-wave-based algorithm was implemented in VASP (Vienna ab-initio simulation package) to allow for the calculation of the exact exchange. To systematically assess the precision of the present implementation, calculations for the 55 molecules of the G2-1 quantum chemical test set were performed applying the PBE and PBE0 functionals. Excellent agreement for both atomization energies and geometries compared with the results obtained by GAUSSIAN 03 calculations using large basis sets (augmented correlation consistent polarized valence quadruple zeta for the geometry optimization and augmented correlation-consistent polarized valence quintuple zeta for the energy calculations) was found. The mean absolute error for atomization energies between VASP and the experiment is 8.6 and , as calculated with the PBE and PBE0 functionals, respectively. The mean deviations between VASP and GAUSSIAN are 0.46 and for the PBE and PBE0 functionals, respectively.
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15 June 2005
Research Article|
June 17 2005
The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
Joachim Paier;
Joachim Paier
Institute for Materials Physics,
University of Vienna
, Sensengasse 8/12, A-1090 Vienna, Austria
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Robin Hirschl;
Robin Hirschl
Institute for Materials Physics,
University of Vienna
, Sensengasse 8/12, A-1090 Vienna, Austria
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Martijn Marsman;
Martijn Marsman
Institute for Materials Physics,
University of Vienna
, Sensengasse 8/12, A-1090 Vienna, Austria
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Georg Kresse
Georg Kresse
a)
Institute for Materials Physics,
University of Vienna
, Sensengasse 8/12, A-1090 Vienna, Austria
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a)
Electronic mail: joachim.paier@univie.ac.at
J. Chem. Phys. 122, 234102 (2005)
Article history
Received:
February 14 2005
Accepted:
April 12 2005
Citation
Joachim Paier, Robin Hirschl, Martijn Marsman, Georg Kresse; The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set. J. Chem. Phys. 15 June 2005; 122 (23): 234102. https://doi.org/10.1063/1.1926272
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