calculate GW spectral function A(\omega-\delta)

sky_zhou · Post by **sky_zhou** » Tue May 19, 2015 2:14 pm

I want to calculate the G0W0 spectral function with shift \omega-\delta where $\delta=E^{GW}-E_{LDA}$.

In the G0W0 out put _EIG file, I already have the unshift spectral function A(\omega) , imaginary and real parts of the self-energy. Now what I would like to calculate is

A(\omega)= \Im \Sigma (\omega-\delta) / ((\omega-E_{LDA}+V_{xc}^{LDA} - \Re \Sigma(\omega-\delta) )^2 +(\Im \Sigma(\omega-\delta))^2)

the above equation is only for one band and one k point. In principle, I will have all the index of nk

Does anybody have the script to do this job?

Thank you very much!

All the best
Sky