Dear Daniele,
Does the new yambo version (4.0.0) now support Hybrid Functionals ?
And what about self consistency?
Bests
Martin
Hybrid Functionals
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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martinspenke
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Hybrid Functionals
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: Hybrid Functionals
Dear Martin,
the improvements of the new release are manly towards massive parallelization.
Self-consistency is not yet included.
Hybrid functionals: it is possible to start from B3LYP and HSE functionals, even if they have still not extensively tested.
Please note that in the new release additional variable need to be set for the parallelization strategy, I invite you to have a look to the parallelization tutorial that will be available in the next days.
Best,
Daniele
the improvements of the new release are manly towards massive parallelization.
Self-consistency is not yet included.
Hybrid functionals: it is possible to start from B3LYP and HSE functionals, even if they have still not extensively tested.
Please note that in the new release additional variable need to be set for the parallelization strategy, I invite you to have a look to the parallelization tutorial that will be available in the next days.
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/