[Wien] Nonlinear optical properties

[Gavin Abo]

As you might have read at [1], Dr. C. Ambrosch-Draxl's group had an 
unsupported WIEN2k package (nlo.tar) for non-linear optics (NLO).  An 
issue for it is that it was never incorporated into the official WIEN2k 
package or maintained to work with the latest version of WIEN2k.

I believe the results published in the articles found at [2] and [3] 
were computed with it.

Section "7.120 nonlinopt (Source File: nonlinopt.f90)" of the Elk code 
version 10.5.16 manual [4] provides the non-linear optics references 
Phys. Rev. B 48, 11705 (1993) [5] and Phys. Rev. B 53, 10751 (1996) 
[6].  It is my understanding that those same two reference articles that 
were first used in the WIEN2k implementation of nlo.tar were also later 
used in a corrected and improved optics code for Elk's implementation.

B. Olejnik also had an unsupported WIEN2k NLO code for WIEN2k that was 
never incorporated into the official WIEN2k package as seen in the 
presentation at [7].

I believe results produced by that code may be in the published article 
at [8].

Hope the listed references help.

[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-April/027962.html
[2] https://arxiv.org/abs/cond-mat/0211512v2
[3] https://doi.org/10.1103/PhysRevB.73.064101
[4] https://elk.sourceforge.io/elk.pdf
[5] https://doi.org/10.1103/PhysRevB.48.11705
[6] https://doi.org/10.1103/PhysRevB.53.10751
[7] 
http://susi.theochem.tuwien.ac.at/events/ws2003/downloads/ws2003_olejnik.pdf
[8] https://doi.org/10.1103/PhysRevB.72.045223

Kind Regards,

Gavin
WIEN2k user

On 7/28/2025 10:31 AM, Mohaddeseh Abbasnejad wrote:
>
> Dear experts,
>
> Hello,
>
> I am trying to do nonlinear optical properties using WIEN2k. I am 
> wondering if you would help me on it or introduce me a proper paper?
>
> Bests,
> Mohaddeseh
>
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