[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 61, Issue 7 for electrostatic potential

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Feb 25 11:06:14 CET 2013

Dear xiaobao,

> Where can i find Mullikan-charge information? Would you please explain more details? I am still not clear.

As DFTB uses (spherical symmetric) point charges, the electrostatic
potential can be written as:

V(r) = sum_{A=1}^{NATOM} q_A / |r - R_A|

where q_A is the net atomic charge of atom A, as reported in
detailed.out, and R_A is the position of atom A.

I hope this helps you somewhat.

  Best regards,


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

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