Dear Daniele,
when using RIM to increase number of k-points to get a converged spectrum, must quasi particle corrections for the generated
k-points be calculated AGAIN in GW to include them later in a BSE run
OR can i directly use the previous quasi particle correction database for uniform k-grid and start with BSE
(without having explicitly quasi particle corrections for by rim generated k-points) ?
Best wishes
Luca
RIM : YPP -R
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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luca.montana
- Posts: 27
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RIM : YPP -R
Luca Montana
PhD student
University of York, UK
PhD student
University of York, UK
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Daniele Varsano
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Re: RIM : YPP -R
Drar Luca,
I'm not really expert on that.
You need to use the inversion procedure to solve the BSE, as described here
In this paper they used a scissor operator to account for the GW corrections, and anyway if I well understood the strategy is to not calculate QP energies in the dense grid, but interpolate them by using maximally localized Wannier functions procedure.
Best,
Daniele
I'm not really expert on that.
You need to use the inversion procedure to solve the BSE, as described here
In this paper they used a scissor operator to account for the GW corrections, and anyway if I well understood the strategy is to not calculate QP energies in the dense grid, but interpolate them by using maximally localized Wannier functions procedure.
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/
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/