Dear all,
When dealing with the system with SOC, how can we obtain the exchange interaction energy after BSE calculation?
Thanks!
Shudong
The exchange term in BSE
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
-
- Posts: 287
- Joined: Fri Apr 09, 2010 12:30 pm
- 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: The exchange term in BSE
Dear Shudong,
can you better specify what you would like to compute ?
Best,
D.
can you better specify what you would like to compute ?
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/
-
- Posts: 287
- Joined: Fri Apr 09, 2010 12:30 pm
Re: The exchange term in BSE
Dear Davide,
Thanks for your reply!
I want to obtain the magnitude of the exchange term in the BSE kernel with full spinorial calculations, like in TMDCs system with strong SOC.
Thanks!
Shudong
Thanks for your reply!
I want to obtain the magnitude of the exchange term in the BSE kernel with full spinorial calculations, like in TMDCs system with strong SOC.
Thanks!
Shudong
- 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: The exchange term in BSE
Can you define "the magnitude of the exchange term" with an equation.
In general, when solving the BSE, the exchange kernel enters the excitonic hamiltonian with many matrix elements, K^x_{cvk,c'v'k'} ...
It is not just one number that you can quantify.
One option (but it is just an idea) could be to compare the BSE solution with and without K^x, and see how much the excitonic poles shift in energy.
You can do this with two calculations, one converging the energy cutoff on the exchange and the other setting it to 0.
With exchange (where E_converged can be 10000, 20000, etc ... depending on the material
No exchange
D.
In general, when solving the BSE, the exchange kernel enters the excitonic hamiltonian with many matrix elements, K^x_{cvk,c'v'k'} ...
It is not just one number that you can quantify.
One option (but it is just an idea) could be to compare the BSE solution with and without K^x, and see how much the excitonic poles shift in energy.
You can do this with two calculations, one converging the energy cutoff on the exchange and the other setting it to 0.
With exchange (where E_converged can be 10000, 20000, etc ... depending on the material
Code: Select all
BSENGexx = "E_convergend" mHa
Code: Select all
BSENGexx = 0 mHa
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/