How to calculate absorption spectrum and photothermal conversion efficiency

I was wondering if it was possible to calculate the absorption spectrum and photothermal conversion efficiency (conversion of light energy to heat)of a materials easily with ABINIT? Both are optical properties but I can’t seem to figure out how.

Additionally, is it possible to calculate localized surface plasmon resonance peaks for nanoparticles?


Hello azhglf05,

quite a few questions there:

  • the absorption spectrum, certainly, check out the tutorials on GW and BSE
  • the photo thermal conversion seems quite a bit more complex, and you have to make hypotheses/models about the conversion mechanisms. Do you have a paper or equation which is more specific about what you want to calculate? In any event, I think that no, this is not available in abinit as-is (or not “easily”), though you can get most of the ingredients (phonons, bands etc)
  • plasmons will also come out of a full frequency solution of GW and / or BSE, but typical nanoparticles in this case are much larger (10s of nm or more) than what you can do comfortably with DFT, let alone GW.