[Wien] Nonlinear optical properties

[Mohaddeseh Abbasnejad]

Dear Gavin,

Thank you for your help.

Regards,
Mohaddeseh


On Tue, Jul 29, 2025 at 8:49 AM Gavin Abo <gabo13279 at gmail.com> wrote:

> 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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-- 
---------------------------------------------------------
Mohaddeseh Abbasnejad,
Associate Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail:     mohaddeseh.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
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