Dear elk developers
I have 3 basic questions and I need your help as soon as possible.
1- is it necessary to use Kramers–Kronig relations for calculating imaginary and real parts of linear and nonlinear optical response?
2- Elk is based on Kramers-Kronig relations or not?
3-As you know, the SHG has 3 contributions: the intra-band, the inter-band and the modulation terms. why Elk generates results only for inter- and intra-band parts and there is no file for modulation part?
thanks in advance
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Dear sharma
As you have said the kramers-kronig relation is not implemented in elk package. Hence I need more information about the procedure that elk uses for calculating imaginary and real parts of linear and nonlinear optical response. I want to write these informations in my thesis. please give me more information.
thanks a lot
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear elk developer
As you know, ELK is not based on kramers-kronig relations. Please give me more information about the procedure that ELK uses for calculating the imaginary and real parts of linear and nonlinear optical susceptibilities. if you know useful references, please tell me.
thanks a lot
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look into the routine dielectric.f90, there's a citation of the formula that is used for the evaluation of the optical conductivity tensor in its full complex form: Physica Scripta T109, 170 (2004). For details of the calculation, look through the code. It's commented and not very hard to understand.
In the routine nonlinopt.f90 there are some references to articles describing how the second harmonic generation is computed.
Best regards
Markus
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear elk developers
I have 3 basic questions and I need your help as soon as possible.
1- is it necessary to use Kramers–Kronig relations for calculating imaginary and real parts of linear and nonlinear optical response?
2- Elk is based on Kramers-Kronig relations or not?
3-As you know, the SHG has 3 contributions: the intra-band, the inter-band and the modulation terms. why Elk generates results only for inter- and intra-band parts and there is no file for modulation part?
thanks in advance
Dear sharma
thank you very much
I wish you all the best in your life
Dear sharma
As you have said the kramers-kronig relation is not implemented in elk package. Hence I need more information about the procedure that elk uses for calculating imaginary and real parts of linear and nonlinear optical response. I want to write these informations in my thesis. please give me more information.
thanks a lot
Dear elk developer
As you know, ELK is not based on kramers-kronig relations. Please give me more information about the procedure that ELK uses for calculating the imaginary and real parts of linear and nonlinear optical susceptibilities. if you know useful references, please tell me.
thanks a lot
Dear Amir,
look into the routine dielectric.f90, there's a citation of the formula that is used for the evaluation of the optical conductivity tensor in its full complex form: Physica Scripta T109, 170 (2004). For details of the calculation, look through the code. It's commented and not very hard to understand.
In the routine nonlinopt.f90 there are some references to articles describing how the second harmonic generation is computed.
Best regards
Markus