[DFTB-Plus-User] TD-DFTB

Bálint Aradi aradi at uni-bremen.de
Mon Jan 23 09:21:09 CET 2017

Dear Andrea,

> Dear users, we are trying to compute the absorption spectra of 
> core-shell SiC-SiO2 nanowires. We have the periodicity along the 
> longitudinal direction and we suppose that there could be a charge 
> transfer between the shell and the core. From the manual (footnote 5 
> pag 46) it seems that this kind of problem is not tractable within 
> current DFTB+ code implementation (1.3 Version). Is it true? Have
> you got any ideas about how we could treat this problem?

Indeed, we do not have any periodic boundary condition for the TD
extension in DFTB+ yet. As far as I am aware, periodic boundary
conditions are somewhat questionable anyway when you do LDA/GGA based
TD-DFT/B. And, as Jacek pointed out, DFTB does not deal with core

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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