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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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