GW using DG

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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sitangshu
Posts: 118
Joined: Thu Jan 05, 2017 8:08 am

GW using DG

Post by sitangshu » Mon Jul 13, 2020 7:51 pm

Dear yambores!

I have a netcdf ndb.Doublegrid file. I know how to do a BSE out of this, but how to do a G0W0 using this?

Regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Davide Sangalli
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Re: GW using DG

Post by Davide Sangalli » Tue Jul 14, 2020 9:59 am

You can use the double grid in the screening for "W" in a GW calculation.
Its use in the "G" part is not coded.

For the "W" part, it should be automatically used once the database of the double grid is provided.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/

sitangshu
Posts: 118
Joined: Thu Jan 05, 2017 8:08 am

Re: GW using DG

Post by sitangshu » Tue Jul 14, 2020 11:11 am

Thanks Davide for your response. I already did the W- plasmon pole using the dg file and it runs fine. But the final excited HF and GW state energies and lifetimes goes to NAN...

I was thinking the one should run the expensive W part once in the whole calculations of BSE and GW... Currently, the W (in GW) part is on course grid, but the BSE is in fine grid....

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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