[DFTB-Plus-User] [Spam]question about TD-DFTB

[Ben Hourahine]

Hello Yu Zhu,

At the moment there is no method implemented for interior eigenvalues
(which is what you require).

You could instead try using real time propagation methods to calculate
the spectra (if you are only interested in allowed absorption
transitions). This may be faster and will also give all of the
transitions up to high energy:

https://dftbplus-recipes.readthedocs.io/en/latest/electronicdynamics/index.html

Regards

Ben

On 01/11/2021 07:37, 朱瑜 wrote:
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
> Dear users and developers :
>
>     I calculated the excited state by TD-DFTB and plotted
> ultraviolet-visible (UV/Vis) spectrum. I focus on the high-energy part
> of the spectrum, however, for a large system, if you want to obtain
> such part, it needs to calculate a lot of states, which is
> time/resources-consuming. I want to know if it is possible to
> calculate the excited states in batches based on different energy
> intervals. I would appreciate any help.
>
> Best
> Yu Zhu
>
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         Dr. B. Hourahine, Senior lecturer
            SUPA, Department of Physics,
             University of Strathclyde,
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 +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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