Dear all,
Considering the spin-polarization system, I have a question that how to obtain the imaginary part of the BSE dielectric function with contributions from individual spins in practice
I have done an attempt in a FM semiconductor but I am not sure whether I am right.
For the spin-up channel, the filled bands are 1-64, while the empty bands are 65-240. For the spin-down channel, the filled bands are 1-60. Therefore, when I want to obtain the absorption spectrum of the spin-up channel, I set the tag "% BSEBands" as 63 | 68 in which two valence bands and four conduction bands are considered to build the BSE Hamiltonian. In this way, no transitions from the spin-down channel are included, right?
In the same way, if I set the "% BSEBands" as 59 | 64, only the transitions from spin-down channel are considered, right?
Thanks so much for any kind suggestions~
Best,
Jing
BSE calculations in spin-polarization systems
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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BSE calculations in spin-polarization systems
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Jing Liu
PhD student
Beijing Institute of Technology, China
PhD student
Beijing Institute of Technology, China
- Daniele Varsano
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Re: BSE calculations in spin-polarization systems
Dear Jing,
given your electronic configuration with the setting you are using you are indeed looking at transition coming from a selected spin channel. The problem I see anyway is that it is not guaranteed that the spectra are converged.
Best,
Daniele
given your electronic configuration with the setting you are using you are indeed looking at transition coming from a selected spin channel. The problem I see anyway is that it is not guaranteed that the spectra are converged.
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/
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Re: BSE calculations in spin-polarization systems
Dear Daniele,
Thanks for your reply.
But in which way I can use to obtain the BSE from individual spins correctly?
Best,
Jing
Thanks for your reply.
But in which way I can use to obtain the BSE from individual spins correctly?
Best,
Jing
Jing Liu
PhD student
Beijing Institute of Technology, China
PhD student
Beijing Institute of Technology, China
- Davide Sangalli
- Posts: 614
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Re: BSE calculations in spin-polarization systems
This feature is not coded.
But you can open the file src/bse/K_Transitions_setup.F and change the loop
to
and to
So you would have two different executables.
Best,
D.
But you can open the file src/bse/K_Transitions_setup.F and change the loop
Code: Select all
do i_sp_c=1,n_sp_pol
Code: Select all
do i_sp_c=1,1 !(for spin up)
Code: Select all
do i_sp_c=2,2 !(for spin down)
Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
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Re: BSE calculations in spin-polarization systems
Dear Davide,
Thank you so much~ I'll try!
Best,
Jing
Thank you so much~ I'll try!
Best,
Jing
Jing Liu
PhD student
Beijing Institute of Technology, China
PhD student
Beijing Institute of Technology, China
- Davide Sangalli
- Posts: 614
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: BSE calculations in spin-polarization systems
Just a warning.
The BSE mixes spin-up and spin-down transition.
With the change I suggested you avoid such mixing.
So the resulting spectrum will not be just the full one projected on the spin channel, but it could be substantially different.
The BSE mixes spin-up and spin-down transition.
With the change I suggested you avoid such mixing.
So the resulting spectrum will not be just the full one projected on the spin channel, but it could be substantially different.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/