BSE vs. HF

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

Re: BSE vs. HF

Postby martinspenke » Thu Apr 21, 2016 9:01 am

Dear Daniele,

many thanks.
Do you think that taking PPA qp energies instead of KS energies as input for a later full frequency dependent GW run is reasonable and justified ?

Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany
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Re: BSE vs. HF

Postby Daniele Varsano » Thu Apr 21, 2016 10:18 am

Dear Martin,
I'm not sure about that.
It looks as a sort of Self consistency but it isn't. Most probably it is better to correct at first order the KS energies (with PPA or full frequency) more than calculating Green Functions and screening with qp energies, for another corrections.
Just a feeling, never tried to do that, and cannot help more. I should think more on that.


Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
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Daniele Varsano
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