[CP2K-user] [CP2K:19511] accuracy of sTDA method

[Wei Li]

Dear Prof. Hutter,

Thanks for your answer. One more question:

       &STDA
          FRACTION X
       &END

"FRACTION X", X is the Fock-exchange mixing parameter.

If I am using sTDA/hybrid functional, X should be set according to the XC
fraction of hybrid functional, or not?

But even if I am using PBE functional, I can still set X to different
values to get different excited state energies.

So, it is unclear to me whether the X can be chosen freely when combined
with PBE or hybrid functional? Or there are some criteria to set the
FRACTION X?

Wei

On Thu, Nov 16, 2023 at 12:06 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> you can shift the virtual states with
> EV_SHIFT xxx
> in
> FORCE_EVAL / PROPERTIES / TDDFPT.
>
> Have a look in the original sTDA papers for some more information.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Wei Li <
> liwei0099 at gmail.com>
> Sent: Wednesday, November 15, 2023 8:43 AM
> To: cp2k
> Subject: [CP2K:19504] accuracy of sTDA method
>
> Hi CP2K forum,
>
> I am trying to calculate the absorption spectrum using LR TDDFT plus sTDA
> by focusing on one water molecule in a big box.
>
> The sTDA calculation was invoked by the following settings:
>
>        KERNEL sTDA
>
> The use of PBE functional gives negative excited state energy. Then I also
> included the following in the input:
>
>        &STDA
>           FRACTION X
>        &END
>
> Here I changed X to several values less than 1. Now the calculation can
> output positive excited state energy, but still, these tests gave much
> different results compared to PBE0 result.
>
> Is there a way I can make the PBE/sTDA result better compared to the PBE0
> result?
>
> Wei
>
>
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