Hi,
Dear Abiniters,
How can I obtain density of state according to GW corrections?
Can anyone guide me how obtain it ?
Thank you.
Asadi.
DOS with GW
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: DOS with GW
Hello,
What is usually done is to calculate the DOS within DFT-LDA (ground state calculation) and then apply the correction to the bandgap by hand. I guess you already have the DOS computed within DFT-LDA so it might be easy to get what you want. Moreover, if you are using a plasmon pole model for the frequency dependence of the screening matrix, the correction of the states near the bandgap is usually good (so the correction to the bandgap is ok too) but for deep states, the plasmon pole model can induce errors and one has to go beyond (calculate the screening matrix for different frequencies and integrate : see variable gwcalctyp and related ones) for these states. I'm not sure there is another way for the moment to get the GW density of states within ABINIT.
Hope it helps
David
What is usually done is to calculate the DOS within DFT-LDA (ground state calculation) and then apply the correction to the bandgap by hand. I guess you already have the DOS computed within DFT-LDA so it might be easy to get what you want. Moreover, if you are using a plasmon pole model for the frequency dependence of the screening matrix, the correction of the states near the bandgap is usually good (so the correction to the bandgap is ok too) but for deep states, the plasmon pole model can induce errors and one has to go beyond (calculate the screening matrix for different frequencies and integrate : see variable gwcalctyp and related ones) for these states. I'm not sure there is another way for the moment to get the GW density of states within ABINIT.
Hope it helps
David
Re: DOS with GW
Dear David,
Thanks for your reply.
Best regards,
Asadi.
Thanks for your reply.
Best regards,
Asadi.