Dear all,
1、I noticed that there was a previous note stating that GW could not be calculated based on HSE. May I ask if this function has been implemented now? If we use PBE0, can we calculate GW and GW-BSE?
2、Since mine is a one-dimensional system with a period of z, and the Coulomb cutoff used in the Yambo calculation is ws Z, then in the QE calculation, it should be exxdiv_treatment = 'vcut_ws', rather than vcut_spherical. Is that correct?
Best,
sunxl
HSE-GW
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
-
Daniele Varsano
- Posts: 4335
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: HSE-GW
Dear Sunxl,
1. GW@HSE is not implemented as there are inconsistencies in the long wavelength treatment of the screened exchange part between yambo and QE. If needed, you can use it for BSE calculation without a previous GW calculation and using a scissor operator. And Yes, you can use PBE0 both for GW and BSE.
2. Yes that's correct, you need the same cutoff potential in QE and Yambo.
Best,
Daniele
1. GW@HSE is not implemented as there are inconsistencies in the long wavelength treatment of the screened exchange part between yambo and QE. If needed, you can use it for BSE calculation without a previous GW calculation and using a scissor operator. And Yes, you can use PBE0 both for GW and BSE.
2. Yes that's correct, you need the same cutoff potential in QE and Yambo.
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/