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I am interested in the theoretical study of optical anisotropy (birefringence, dichroism etc.) of different materials. I have seen DFT works studying optical anisotropy from the calculation of dielectric function (An example). However DFT is a ground-state theory and is not considered the best for optical studies. My question.

What are the different methods available for the study of optical anisotropy and how do they compare with DFT?

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  • $\begingroup$ Perhaps TD-DFT which can treat excited states? $\endgroup$
    – Nike Dattani - No Free Time
    Commented Apr 25, 2021 at 16:37

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As something of a frame challenge, I would argue that DFT should be suitable for these kinds of calculations. At least for molecules, DFT is probably the most common way to compute circular birefringence and circular dichroism and it seems to give reasonable agreement with experiment. When more accurate calculations are needed, CCSD calculations are used, but their scaling would likely make them infeasible for use on materials.

DFT also does seem to be used for optical anisotropy of materials. I have included references to some papers below that do so. I would note the first reference in particular, which is recent, open-access, and shows a favorable comparison with experiment.

  1. Ermolaev, G.A. et al. Giant optical anisotropy in transition metal dichalcogenides for next-generation photonics. Nat Commun 12, 854 (2021). https://doi.org/10.1038/s41467-021-21139-x
  2. G.Y. Guo, et al. Linear and nonlinear optical properties of carbon nanotubes from first-principles calculations, Phys. Rev. B 69, 205416 (2004) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.69.205416
  3. L. Uba, et al. Giant magneto-optical anisotropy in Fe/Au monoatomic multilayer, Solid State Communications 114 (2000) https://doi.org/10.1016/S0038-1098(00)00080-6
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  • $\begingroup$ In the first work reported in Nature, they used GW method for the calculation of dielectric tensor $\endgroup$
    – Thomas
    Commented Apr 26, 2021 at 1:38
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    $\begingroup$ @Thomas thats a good point that I overlooked. My understanding is that the GW approximation is a correction applied on top of the DFT result. In any case, maybe someone can give more detail in another answer on using GW for these calculations. $\endgroup$
    – Tyberius ♦
    Commented Apr 27, 2021 at 14:51

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