I am running a G0W0 calculation on a metallic system and I would like to include the affects of intraband transitions to my results.
For standard DFT calculations, I use RTIME, however this does not seem to work with GW.
Is there a known method to properly implement this?
Intraband transitions in G0W0 calculation
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Re: Intraband transitions in G0W0 calculation
Hi,
In the GW calculations, the contribution of the intraband transitions is taken into account via the Drude term. You can see more detail in P. Liu, M. Kaltak, J. Klimeš, G. Kresse, Phys. Rev. B 94, 165109 (2016).
If you set LOPTICS=.TRUE. in the ground-state calculation, the plasma frequency is going to be written into the WAVEDER file and then read in the GW step if WAVEDER is present.
However, please note that we recommend omitting the WAVEDER file in the GW calculations for metals as it doesn't improve the convergence (see wiki).
In the GW calculations, the contribution of the intraband transitions is taken into account via the Drude term. You can see more detail in P. Liu, M. Kaltak, J. Klimeš, G. Kresse, Phys. Rev. B 94, 165109 (2016).
If you set LOPTICS=.TRUE. in the ground-state calculation, the plasma frequency is going to be written into the WAVEDER file and then read in the GW step if WAVEDER is present.
However, please note that we recommend omitting the WAVEDER file in the GW calculations for metals as it doesn't improve the convergence (see wiki).