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

Lutsker, Vitalij ; Aradi, B. ; Niehaus, Thomas A.

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Abstract

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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