Zusammenfassung
A generalization of the density functional based tight-binding method (DFTB) for the use with range-separated exchange-correlation functionals is presented. It is based on the generalized Kohn-Sham (GKS) formalism and employs the density matrix as basic variable in the expansion of the energy functional, in contrast to the traditional DFTB scheme. The GKS-TB equations are derived and appropriate ...
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