[DFTB-Plus-User] Electron density cube files

[Bálint Aradi]

Dear Frank,

no, currently we have the density visualization only for the ground 
state. However, we are actually working on something, which might be 
useful also in this context, so it might be possible in the not too far 
future.

Just out of curiosity, what would be your "wishlist" for this feature? 
Dump the density at every time step? Or just at the end of the 
simulation? Also, which kind of density would you need? The full 
electron-density, or the density which is responsible for the SCC 
electrostatics?

Best regards,

Bálint


On 03.10.23 17:56, MD Simulation wrote:
> Hello,
> 
> Is it possible to get electron density as a cube file during an 
> ElectronDynamics calculation?
> 
> NWChem is capable of doing this: 
> https://nwchemgit.github.io/RT-TDDFT.html#visualization-sub-block-for-controlling-3d-visualization <https://nwchemgit.github.io/RT-TDDFT.html#visualization-sub-block-for-controlling-3d-visualization>
> 
> Thanks for the help,
> Frank
> 
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-- 
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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