Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

Lutsker, Vitalij, Aradi, B. und Niehaus, Thomas A. (2015) Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method. The Journal of Chemical Physics 143, S. 184107.

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Zusammenfassung

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or ...

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