Can symmetry be considered in BSE?

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shan dong
Posts: 31
Joined: Thu Oct 17, 2019 5:26 am

Can symmetry be considered in BSE?

Post by shan dong » Thu Sep 03, 2020 8:57 am

Dear all,

The addition of symmetry in the calculation of GW and BSE has a great influence on the number of effective K points, which has a great influence on the amount of calculation. In the calculation of BSE and GW, does symmetry have an effect on the correctness of the result?
Many thanks~!
Shan Dong
PhD student
Beijing Institute of Technology,China

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Can symmetry be considered in BSE?

Post by Daniele Varsano » Thu Sep 03, 2020 9:10 am

Dear Shan Dong,
the symmetries are exported from the ground state calculation, in case they are recognised you will need the k points in the irreducible Brillouin zone, otherwise the entire BZ is sampled. The correctness it is not affected, but in case the symmetries are not recognised the calculations are heavier as you already argued.

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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