[gpaw-users] Imaginary part of GW self-energy

[Anton Bykov]

Dear gpaw-users,

I am trying to estimate hot electron lifetimes from G0W0 calculation to
support experimental data.  According to the literature for that I need an
imaginary part of the quasiparticle self-energy. Now as far as I understand
GPAW by default only calculates the real part of it so I am trying to
modify the code to be able to do it.

The changes in the correlation part of self-energy seem straightforward.
Apart from array declarations, summations and output I only seem to need to
modify two lines (568 and 569) in response/g0w0.py i.e.:

sigma1 = p * np.dot(np.dot(myn_G, C1_GG), n_G.conj()).imagsigma2 = p *
np.dot(np.dot(myn_G, C2_GG), n_G.conj()).imag

My question is, do I need to also modify the xc/exx.py and xc/tools.py
to have them
calculate an imaginary part of the exact exchange contribution? If so,
which lines need to be modified?

Thank you in advance,

Anton Bykov
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