[DFTB-Plus-User] Real-time TDDFTB, visualization of induced charge density

Franco Bonafé francobonafe at gmail.com
Mon Jan 11 13:19:56 CET 2021


Dear Fahri Alkan,

Unfortunately the current implementation of the real-time dynamics does not
allow to output the charge density on a space grid at arbitrary times. Some
team members are working on such a feature, so we hope it will be available
in a future release.

If it fits your current purposes, there are other quantities that you can
calculate from the atomic net charges that are printed in the file
qsvst.dat, which you may find useful at least as a first approximation for
the moment, assuming classical electrostatics of point charges (e.g. the
electrostatic potential at a certain point in time).

Kind regards,
Franco

El sáb, 9 ene 2021 a las 2:57, Fahri Alkan via DFTB-Plus-User (<
dftb-plus-user at mailman.zfn.uni-bremen.de>) escribió:

> Hello all,
> I have sent this message previously but did not get a reply. Perhaps it
> has not been seen during the holiday season.
> I have been working on the new electron dynamics (Real-time TDDFTB) option
> to calculate the absorption spectra. I have managed to calculate the
> spectra, however, I was wondering if there is a way to calculate/visualize
> the induced charge density on the system at a point (especially when the
> dipole moment is the largest).
> Thank you.
>
>
> --
>
> Asst. Prof. Fahri Alkan
>
> Department of Material Science & Nanotechnology Engineering
> Abdullah Gül University
> Kayseri, Turkey
> Office: BA102
> Email: fahri.alkan at agu.edu.tr
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>


-- 
Dr. Franco P. Bonafé
*http://francobonafe.weebly.com <http://francobonafe.weebly.com>*
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