Hi,
Is it possible to perform a full-frequency GW calculation the latest available version of YAMBO? Can the results be trusted? Please let me know as convenient.
Regards,
Manaswita
Full frequency on YAMBO
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Full frequency on YAMBO
Manaswita Kar
Sorbonne University, CNRS,
Paris, France
Sorbonne University, CNRS,
Paris, France
- Daniele Varsano
- Posts: 3980
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Full frequency on YAMBO
Dear Manasawita,
yes, sure you can perform full-frequency (FF) calculations and of course you can trust the results provided they are converged. The difficulty is that FF are very
heavy because they converge slowly with respect to the number of frequencies to be used.
In the last version of Yambo it has been released the MPA (multipole approximation) method, which allow speeding up the calculation without loosing accuracy wrt the FF method.
You can find here a reference of the MPA:
https://journals.aps.org/prb/abstract/1 ... 104.115157
and here is a tutorial to use it:
https://www.yambo-code.eu/wiki/index.ph ... tion_(MPA)
Best,
Daniele
yes, sure you can perform full-frequency (FF) calculations and of course you can trust the results provided they are converged. The difficulty is that FF are very
heavy because they converge slowly with respect to the number of frequencies to be used.
In the last version of Yambo it has been released the MPA (multipole approximation) method, which allow speeding up the calculation without loosing accuracy wrt the FF method.
You can find here a reference of the MPA:
https://journals.aps.org/prb/abstract/1 ... 104.115157
and here is a tutorial to use it:
https://www.yambo-code.eu/wiki/index.ph ... tion_(MPA)
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/
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- Posts: 21
- Joined: Wed Nov 23, 2022 12:20 pm
Re: Full frequency on YAMBO
Hi,
Thanks for your response. So this is only for Yambo 5.2?
Regards,
Manaswita
Thanks for your response. So this is only for Yambo 5.2?
Regards,
Manaswita
Manaswita Kar
Sorbonne University, CNRS,
Paris, France
Sorbonne University, CNRS,
Paris, France
- Daniele Varsano
- Posts: 3980
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Full frequency on YAMBO
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/