[DFTB-Plus-User] Charge density with DFTB+

Daniele Selli daniele.selli at unimib.it
Mon Jun 3 12:12:11 CEST 2019

Dear All,

I would like to ask a general question on DFTB.

It is possible to have a real charge density (rho) of the system?

I would like my system to interact with external point charges,
but, as far as I have understood, the coulomb interaction term is
between the Mulliken charges of the system and the external point
charges. Usually, in standard DFT, you would have an interaction between
the charge density (rho) of the system and the external point charges.

If this is not the case, it would be possible to have other charges (better
the Mulliken one) from DFTB+?

Thank you very much for your help,
All the best

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