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

[Paolo Giannozzi]

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> 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
>
>
> 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
>
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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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