The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set
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...
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| Veröffentlicht in: | The Journal of chemical physics 2005-06, Vol.122 (23), p.234102-234102 |
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| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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