[DFTB-Plus-User] regarding dynamics of charge density

[Franco Bonafé]

Dear Nagalingam,

Currently there is no charge density output availble when running electron
dynamics. However, you can reconstruct it from the time-dependent Mulliken
charges that are printed in qsvst.dat. The total space-dependent charge
density can be obtained by the sum of exponentially-decaying spherical
charge densities localized on every atom and weighted by their Mulliken
charges. We are planning to provide a post-processing tool to compute the
charge densities from the time-dependent output of the code in the near
future.

Cheers,
Franco

El mié, 24 jun 2026 a las 11:53, Nagalingam (<nagalingamkcy at gmail.com>)
escribió:

> Dear sir ,
>              I am using electron dynamics codes from DFTB+ package
> how can I plot charge density changes with time in HOMO I want plot and
> make a movie using cube file how to Do those things could you please help
> me to DO that
>
> Nagalingam K
> Research scholar,
> Department of chemistry
> NITT, India
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-- 
Dr. Franco P. Bonafé
*http://francobonafe.weebly.com <http://francobonafe.weebly.com>*
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