Dear all,
I calculated the linear optical absortion based on the scissor correction.
Can I adjust the scissor value ONLY for the calculation of optical spectrum
and NOT for static dielectric response matrix (X) to avoid recalculating the X?
Best regards
Youzhao Lan
How to speed up the BSE calculation when only adjusting the scissor value
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
-
lyzhao
- Posts: 58
- Joined: Tue May 31, 2016 8:02 am
How to speed up the BSE calculation when only adjusting the scissor value
Youzhao Lan
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
-
claudio
- Posts: 530
- Joined: Tue Mar 31, 2009 11:33 pm
- Location: Marseille
- Contact:
Re: How to speed up the BSE calculation when only adjusting the scissor value
Dear Youzhao Lan
if you just want to a rigid shift, and open the gap,
it is equivalent to shift the optical spectra by hand.
Just shift it, without recalculate it, the result will be the same
instead if you want to apply a correction that depends on the bands, then you have to recalculate.
best
Claudio
if you just want to a rigid shift, and open the gap,
it is equivalent to shift the optical spectra by hand.
Just shift it, without recalculate it, the result will be the same
instead if you want to apply a correction that depends on the bands, then you have to recalculate.
best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
-
lyzhao
- Posts: 58
- Joined: Tue May 31, 2016 8:02 am
Re: How to speed up the BSE calculation when only adjusting the scissor value
Dear Claudio,
Thanks for your help.
Best regards.
Youzhao Lan
Thanks for your help.
Best regards.
Youzhao Lan
Youzhao Lan
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao