Is there any way with Elk to get the Optical transition matrix? Explicitly the matrix is defined as $\xi_{nm}(k)=\int u_{nk}^{}\left(r\right)\nabla_{k}u_{mk}\left(r\right)dr $*, see PHYSICAL REVIEW B 76, eq 4, 035213 2007. I have seen that the code calculates the momentum matrix elements but I am interested also in the terms n=m, the Berry connection terms.
Kind regards,
Rui
Last edit: Rui Emanuel Ferreira da Silva 2017-01-24
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The momentum matrix elements are calculated in routine genpmatk.f90. You can slightly change this routine and put a write statement to get the required elements.
Best
sharma
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sorry for bothering with my bad knowledge of optical tranistions but
are the momentum matrix elements gradient with respect to r
the same as the optical transiton matrix elements asked above defined
by the gradient of k ?
best regards
Michael
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I was aware that ELK can calculate the momentum matrix elements. But I am interested in the berry connections. These are the dipole couplings between the same bloch function and not the momentum matrix elements. See eq. 4 at PHYSICAL REVIEW B 76, 035213 2007.
Best
Rui
Last edit: Rui Emanuel Ferreira da Silva 2017-01-25
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My student Mr. Chung-Yu Wang is implementing this at the moment. You can contact him and see when he can give you the routines etc. email: cywang@mpi-halle.mpg.de
Best
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello,
Is there any way with Elk to get the Optical transition matrix? Explicitly the matrix is defined as
$\xi_{nm}(k)=\int u_{nk}^{}\left(r\right)\nabla_{k}u_{mk}\left(r\right)dr $*, see PHYSICAL REVIEW B 76, eq 4, 035213 2007. I have seen that the code calculates the momentum matrix elements but I am interested also in the terms n=m, the Berry connection terms.
Kind regards,
Rui
Last edit: Rui Emanuel Ferreira da Silva 2017-01-24
Hi
The momentum matrix elements are calculated in routine genpmatk.f90. You can slightly change this routine and put a write statement to get the required elements.
Best
sharma
Dear Sanngeeta,
sorry for bothering with my bad knowledge of optical tranistions but
are the momentum matrix elements gradient with respect to r
the same as the optical transiton matrix elements asked above defined
by the gradient of k ?
best regards
Michael
Hi Sharma,
I was aware that ELK can calculate the momentum matrix elements. But I am interested in the berry connections. These are the dipole couplings between the same bloch function and not the momentum matrix elements. See eq. 4 at PHYSICAL REVIEW B 76, 035213 2007.
Best
Rui
Last edit: Rui Emanuel Ferreira da Silva 2017-01-25
Hi Rui,
My student Mr. Chung-Yu Wang is implementing this at the moment. You can contact him and see when he can give you the routines etc. email: cywang@mpi-halle.mpg.de
Best