simulating states under light irradiation

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awang95
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simulating states under light irradiation

#1 Post by awang95 » Tue Apr 04, 2023 1:00 am

Hi,

I'm hoping to do simulations of certain structures that are under constant light irradiation to help support experimental results. I understand that there is an EFIELD tag but that seems to apply an electrostatic field and is more suitable for conditions under an applied potential, whereas in the case of light (and no potential) it would be an electromagnetic field. I am also aware of TD-DFT and GW/BSE calculations but from what I can understand the main things they seem to provide are the excitation energies and oscillator strengths, which are useful but I'm also trying to see if it's possible to obtain a "snapshot" of the electronic structure and energy of the system under a certain light intensity (and therefore a certain magnitude of electromagnetic field), and if that's possible also map the PES of a chemical reaction under a constant light intensity.

I have looked at the INCAR tags available but am unsure which ones to use for my case, or if the situation I described above is achievable via the current implementation of VASP.

Would it be possible to get some advise and pointers to some resources on this?

Sorry I'm still a bit new to this and any help would be deeply appreciated.

thanks!

merzuk.kaltak
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Re: simulating states under light irradiation

#2 Post by merzuk.kaltak » Mon May 08, 2023 1:28 pm

Dear awang95,

unfortunately vasp <= 6.4.1 does not support such calculations.

awang95
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Re: simulating states under light irradiation

#3 Post by awang95 » Sun Jul 23, 2023 3:51 am

thanks for the information; could you please let me know what INCAR tags these would correspond to in VASP >= 6.4.1? The change notes on the download page of the portal doesn't seem to show this info

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