polaronic effects and absorption spectra

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

polaronic effects and absorption spectra

Postby chwolf » Thu Sep 08, 2016 8:26 am

Dear all!

I know there is a subforum for e-ph interaction but I cannot post there (I guess it is currently locked).

As will become immediately obvious I am an experimentalist, and my knowledge on computational physics is somewhat limited to my graduate study years.. ;) But I recently stumbled upon this http://www.yambo-code.org/tutorials/lec ... n_elph.pdf and I wanted to ask a more general question.

When I perform absorption studies on CsPbBr3 for low to RT I find that the exciton binding energy is drastically decreasing. This is sometimes referred to as "polaronic decrease in binding energy". I am now wondering, if, assuming I have the necessary structural input, GS DFT (pwscf), ... above outlined yambo_ph would allow to calculate absorption spectra (dielectric function) including polarons at different "temperature"?

Sorry again for posting this here and I am looking forward to any reply!

Christoph Wolf

Postech university, South Korea
Posts: 12
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Location: South Korea

Re: polaronic effects and absorption spectra

Postby Daniele Varsano » Thu Sep 08, 2016 9:16 am

Dear Christoph,

in order to study temperature effects on the absorption spectra, a way to do that is to include el-ph coupling in the Bethe Salpeter equation, see e.g.
http://www.yambo-code.org/papers/PhysRe ... 106405.pdf

This work has been carried out using the Yambo code, but even if I'm not 100% sure, this part it is not in the GPL release of the code.
Andrea Marini, author of the paper above, surely can tell you more about the status and condition to use that part of the code.


Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
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Daniele Varsano
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Re: polaronic effects and absorption spectra

Postby andrea marini » Thu Sep 08, 2016 2:01 pm

Dear Chris,

the calculation of the finite temperature optical spectrum is currently implemented and working.

However the procedure is somehow complicated.

If you are interested in a collaboration please write me privately.


Istituto di Struttura della Materia, CNR, (Italy)
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Re: polaronic effects and absorption spectra

Postby martinspenke » Thu Sep 08, 2016 11:45 pm

Problem solved.

Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universit├Ąt Hamburg, Germany
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