Hybrid Functionals

Can't find a suitable forum for your query? Post it here.

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

Hybrid Functionals

Postby martinspenke » Fri Apr 10, 2015 12:55 pm

Dear Daniele,

Does the new yambo version (4.0.0) now support Hybrid Functionals ?
And what about self consistency?

Bests
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universit├Ąt Hamburg, Germany
martinspenke
 
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: Hybrid Functionals

Postby Daniele Varsano » Fri Apr 10, 2015 1:34 pm

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
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/
User avatar
Daniele Varsano
 
Posts: 1948
Joined: Tue Mar 17, 2009 2:23 pm


Return to Miscellaneous

Who is online

Users browsing this forum: No registered users and 1 guest

cron