Dielectric function computation
Posted: Tue Apr 25, 2023 12:02 pm
Dear all,
Thank you for welcoming me on this forum.
I am using yambopy to post-process a Yambo simulation on an 2D semiconductor.
The source Yambo program, parametrized as independent particle (Chimod= "IP") produces the "o.eps_q1_ip" file where the imaginary dielectric function appears.
But I want to identify the contributions of the inner terms of the dielectric function. For this, I use the YamboDipolesDB.ip_eps2() from yambopy, that is using the DIP_iR elements for its computation. However the dielectric function from Yambo is not reproduced. They are quite similar, but the y scale does not match.
Yambo py seems to use the following equation: eps2 = 1/nkpoints * |DIP_iR|^2 * ( g/pi * 1/ ((Ec - Ev - freq)^2 * g^2) ) for a Lorentzian broadening
However it does not match equation (1) from Yambo guide https://www.yambo-code.eu/wiki/index.ph ... heatsheets.
Would you have a formula to compute the imaginary dielectric function from the DIP_iR elements?
Thank you for your help,
Best regards,
EDIT: I should add that trying to implement equation (1) at hand did not work, neither the experimental shape nor the scaling was good.
Thank you for welcoming me on this forum.
I am using yambopy to post-process a Yambo simulation on an 2D semiconductor.
The source Yambo program, parametrized as independent particle (Chimod= "IP") produces the "o.eps_q1_ip" file where the imaginary dielectric function appears.
But I want to identify the contributions of the inner terms of the dielectric function. For this, I use the YamboDipolesDB.ip_eps2() from yambopy, that is using the DIP_iR elements for its computation. However the dielectric function from Yambo is not reproduced. They are quite similar, but the y scale does not match.
Yambo py seems to use the following equation: eps2 = 1/nkpoints * |DIP_iR|^2 * ( g/pi * 1/ ((Ec - Ev - freq)^2 * g^2) ) for a Lorentzian broadening
However it does not match equation (1) from Yambo guide https://www.yambo-code.eu/wiki/index.ph ... heatsheets.
Would you have a formula to compute the imaginary dielectric function from the DIP_iR elements?
Thank you for your help,
Best regards,
EDIT: I should add that trying to implement equation (1) at hand did not work, neither the experimental shape nor the scaling was good.