[DFTB-Plus-User] DFTB+ Capabilities for Electron Density Simulation in Electronic Dynamics

[Franco Bonafé]

Dear Marco,

The time-dependent density output directly from the code is still in our to
do list. The new feature will be announced once it is implemented. However
at the moment you can print the Mulliken charges in time (qsvst.dat output
file) which give you information on the electron dynamics in real space.

Cheers,
Franco


El mar, 5 dic 2023 a las 17:40, Marco Vitek (<marco.vitek at uochb.cas.cz>)
escribió:

> Dear DFTB+ users,
>
> I am reaching out to inquire about the capabilities of DFTB+ for
> simulating electronic dynamics, especially in the context of driving
> electronic dynamics with external fields, as detailed in this resource:
> https://dftbplus-recipes.readthedocs.io/en/latest/electronicdynamics/driving.html
>
> My interest lies in understanding whether DFTB+ can effectively replicate
> the methodology used in a recent RT-TDDFT study:
> https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202203070.
> Specifically, can DFTB+ save electron density at each timestep to allow for
> the visualization of electronic dynamics, as demonstrated in this study,
> i.e. the video in Supporting information?
>
> Your insights or any guidance on this matter would be immensely valuable.
>
> Thank you for your time and assistance.
>
> Best regards,
> Marco
> --
> Ing. Marco Vitek
> PhD student, Pavel Jungwirth group
> +420-725336085
> Institute of Organic Chemistry
> and Biochemistry of the CAS
> Flemingovo nam. 2,
> 16610 Prague 6, CZ _______________________________________________
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>


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