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 ?
Bests
Martin
BSE vs. HF
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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martinspenke
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Re: BSE vs. HF
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany
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Daniele Varsano
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Re: BSE vs. HF
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.
Best,
Daniele
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.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/