simulating states under light irradiation

[awang95]

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]

Dear awang95,

unfortunately vasp <= 6.4.1 does not support such calculations.

[awang95]

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

[shahid_sattar]

Hi, would you like to share if you did these calculations and what was the outcome?
How one can do this using vasp6.4?