[DFTB-Plus-User] Charge in dftb+ calculations

[Bálint Aradi]

Dear Anshu,

the charge delocalization is something DFTB inherits from DFT. Similar
to DFT, you have a few ways to avoid/compensate an eventual artificial
charge delocalization:

* Use range-separated / long-range corrected functionals (available in
DFTB+)

* Depending on your system, DFTB+U (similar to LDA+U and GGA+U) could be
also an option (available in DFTB+).

* You could also uses charge-constraints during the SCC-cycle. This
extension is not available in the official DFTB+ code yet.

Best regards,

Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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