How to obtain real-space macroscopic dielectric function?

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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chwolf
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Joined: Mon Jul 11, 2016 2:11 pm
Location: South Korea
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How to obtain real-space macroscopic dielectric function?

Post by chwolf » Sat Jul 06, 2019 8:00 am

Dear all,

I am curious if there is a way to postprocess a YAMBO optical calculation to plot the "dielectric constant" in real space across a stitched 2D material interface? In my experiments I can see that there are states forming inside the otherwise gapped material just at the interface and now I am curious if there is a way to confirm the nature of these states from calculations?

I have GW calculations of the system that looks quite good but I am not aware on how to average these in real space - your help is very much appreciated!

Best,
Chris
Christoph Wolf

Postech university, South Korea
chwolf@postech.ac.kr

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Daniele Varsano
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Re: How to obtain real-space macroscopic dielectric function

Post by Daniele Varsano » Mon Jul 08, 2019 9:33 am

Dear Chris,
at the moment there is not such an option. I agree with you that it could be very useful but at the moment it is not coded.
Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

chwolf
Posts: 32
Joined: Mon Jul 11, 2016 2:11 pm
Location: South Korea
Contact:

Re: How to obtain real-space macroscopic dielectric function

Post by chwolf » Tue Jul 09, 2019 1:50 am

Dear Daniele,

Thanks for your fast response!

Best,
Chris
Christoph Wolf

Postech university, South Korea
chwolf@postech.ac.kr

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