[Q-e-developers] [Pw_forum] SCAN functional

[Nicola Marzari]

Dear Xifan,


since you were in the nature chemistry paper, maybe you know more about 
this?

Thanks a lot!

			nicola



On 12/10/2016 15:18, Paolo Giannozzi wrote:
> I heard second-hand rumors that an implementation exists in CP. The big
> problem with meta-GGAs is their numerical instability.
>
> Paolo
>
> On Tue, Oct 11, 2016 at 11:16 AM, Neven Golenić <nevensky at hdd.hr
> <mailto:nevensky at hdd.hr>> wrote:
>
>     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
>     <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
>     <http://www.nature.com/nchem/journal/v8/n9/abs/nchem.2535.html>
>
>     —
>     Regards
>     Neven
>
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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project