BSE absorption spectrum at finite k

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.

Moderators: Davide Sangalli, Daniele Varsano, andrea.ferretti, andrea marini, Conor Hogan, myrta gruning

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gyro555in
Posts: 10
Joined: Fri Apr 07, 2017 3:59 pm

BSE absorption spectrum at finite k

Post by gyro555in » Tue Apr 10, 2018 2:35 pm

Hello,

I am interested in obtaining the BSE absorption spectrum at finite k values. I have obtained them for the usual k=0 and I would like to compare them with our TDDFT results at finite k. Are there any tricks or suggestions?

Thanks
Kushal
Institute of Radiation physics
HZDR, Germany

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Daniele Varsano
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Re: BSE absorption spectrum at finite k

Post by Daniele Varsano » Tue Apr 10, 2018 3:33 pm

Dear Kushal,
there is an experimental version of yambo for BSE calculation at finite q (transferred momentu k-k'), but it is still under testing and not in the GPL release. It will be released under GPL, but I cannot say you at this moment when it will happen.

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/

wufeng
Posts: 24
Joined: Fri Dec 15, 2017 4:17 am

Re: BSE absorption spectrum at finite k

Post by wufeng » Tue Dec 18, 2018 3:42 am

Daniele Varsano wrote:Dear Kushal,
there is an experimental version of yambo for BSE calculation at finite q (transferred momentu k-k'), but it is still under testing and not in the GPL release. It will be released under GPL, but I cannot say you at this moment when it will happen.

Best,
Daniele
Dear Daniele,
I am also interested in the finite q calculation. Will this code be available in GPL soon? Thanks.

Best,
Feng
Feng Wu
Chemistry and Biochemistry department,
University of California, Santa Cruz
95064 CA, United States

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Daniele Varsano
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Re: BSE absorption spectrum at finite k

Post by Daniele Varsano » Tue Dec 18, 2018 9:38 am

Dear Feng,
The finite-q Bethe Salpeter is in the list of the new features of the next release.
Unfortunately, there is not yet a release date, hopefully in the next spring.
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/

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