[Pw_forum] SCAN functional

Neven Golenić nevensky at hdd.hr
Tue Oct 11 11:16:14 CEST 2016


Hello,

I was wondering if there were any plans on implementing the SCAN functional
in future versions of QE?

It appears to be a very good meta-GGA functional that yields surprisingly
accurate results, especially for non-covalentnly bound structures and is
therefore quite useful for calculations of supramolecular complexes.

Here is a link to the publication:
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.036402


The benefits of this functional were also highlighted in Nature Chemistry:
http://www.nature.com/nchem/journal/v8/n9/abs/nchem.2535.html

—
Regards
Neven
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161011/63dd0456/attachment.html>


More information about the users mailing list