Double grid for BSE

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Double grid for BSE

Postby kevin » Mon Oct 22, 2018 5:25 pm

Dear developers,

I am trying to use the double grid method to plot the BSE spectra of Tellurene. I manage to generate the ndb.Double_Grid (mesh of 4001 k points) file inside the SAVE directory to run with the interpolation. However, i am not sure if just only this file is enough (ndb.Double_Grid) or do i need some extra files from my previous calculation for BSE with converged parameters (e.g The screened coulomb interaction W, kernel, em1s, em1d?). If so, could you tell me which names of the files i need to look into the SAVE directory of my converged calculation?.

Another question quick questions are:
Does Double grid BSE only works with inversion?.
Does Double grid BSE accepts the QP corrections from GW calculation or it is mandatory to use the scizor operator?.

Best regards,
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Re: Double grid for BSE

Postby Palummo Maurizia » Tue Oct 23, 2018 9:04 am

Dear Kevin

yes ndb.Double_Grid must be in the SAVE directory and then you can use it for a BSE calculation using only the inversion solver

In principle you can use it also to calculate the inverse screening to build up the kernel and also for the GW calculation, but I never tested how it works

Yes you can use the ndb.QP

Dipartimento di Fisica
Universita' 'Tor Vergata'
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ETSF European Theoretical Spectroscopy Facility
Palummo Maurizia
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Re: Double grid for BSE

Postby claudio » Tue Oct 23, 2018 12:31 pm

Dear Kevin

when you have the double grid I advice you to use it for all the yambo calculations GW and BSE

Claudio Attaccalite
Institut Neel, CNRS/UJF ABINEEL group
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38042 Grenoble cedex 9 France
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Re: Double grid for BSE

Postby kevin » Fri Oct 26, 2018 4:35 pm

Dear Palummo and Claudio,

Thanks for your answers!,

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