GW0 and G0W0

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

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matdisor
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GW0 and G0W0

Post by matdisor » Fri May 17, 2013 5:39 pm

Hi all,
Is it possible to go beyond G0W0? If I understood correctly, when we use GW running levels such as -g n -p p, there is no self-consistent loop performed (G0W0).
I have tried to dig the code to find the options for GW0. Can anyone tell me if we can perform such GW0 with yambo? If yes, how?

Greatly appreciated!
D.
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle
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Daniele Varsano
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Re: GW0 and G0W0

Post by Daniele Varsano » Fri May 17, 2013 9:06 pm

Dear Duy Le,
Self consistent calculations are implemented, but they are not yet available in the GPL version of the code.
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/
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matdisor
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Re: GW0 and G0W0

Post by matdisor » Fri May 17, 2013 11:28 pm

Daniele Varsano wrote:Dear Duy Le,
Self consistent calculations are implemented, but they are not yet available in the GPL version of the code.
Best,

Daniele
Do you mean that it is available in SVN version?
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle
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Daniele Varsano
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Re: GW0 and G0W0

Post by Daniele Varsano » Fri May 17, 2013 11:39 pm

Dear Duy Le,
unfortunately not, there are some parts of the code that are under development,
and are not part of the released version of the code.

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/
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matdisor
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Re: GW0 and G0W0

Post by matdisor » Fri May 17, 2013 11:46 pm

Daniele Varsano wrote:Dear Duy Le,
unfortunately not, there are some parts of the code that are under development,
and are not part of the released version of the code.

Best,

Daniele
Thank Daniele. I will find other options as G0W0 is pretty bad approx. for my system.

Duy.
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle
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jmmorbec
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Re: GW0 and G0W0

Post by jmmorbec » Wed Sep 17, 2014 7:32 pm

Dear Daniele.

Could you please let me know if it is possible to do GW0 calculation with Yambo 3.4.0?

Thank you!
Juliana M. Morbec, Ph.D.
Postdoctoral Researcher
Institute for Molecular Engineering, The University of Chicago
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Daniele Varsano
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Re: GW0 and G0W0

Post by Daniele Varsano » Wed Sep 17, 2014 7:41 pm

Dear Juliana,
self-consistency in GW has been implemented in Yambo, but not yet released in the GPL version. Hopefully it will be included in the next release of Yambo next year.
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/
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jmmorbec
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Re: GW0 and G0W0

Post by jmmorbec » Wed Sep 17, 2014 7:43 pm

Thanks, Daniele.
Juliana M. Morbec, Ph.D.
Postdoctoral Researcher
Institute for Molecular Engineering, The University of Chicago
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