[ase-users] [gpaw-users] Range parameter for the Tkatchenko-Scheffler dispersion correction

[Michael Walter]

2017-04-03 16:53 GMT+02:00 Miguel Caro via gpaw-users <
gpaw-users at listserv.fysik.dtu.dk>:

> Hi all,
>
> I wanted to use RPBE with Tkatchenko-Scheffler dispersion corrections and
> couldn't find optimal s_R parameters in the literature. They have been
> obtained by Marom et al [JCTC 7, 3944 (2011)] for a few hybrid and meta-GGA
> functionals, but s_R parameters for the regular GGAs are nowhere to be
> found in the literature. So I optimized these parameters with GPAW using
> the S22 test set (as has been done before, for example in the Marom paper
> and the original TS paper). Since doing one is the same as doing seven I
> calculated them for all the GGAs whose alias is recognized by GPAW (that
> is, they don't require explicit libXC naming to work).
>
> At the moment, s_R is hard-coded in ASE, and defaults to the PBE value
> (self.sR = 0.94 in ase/calculators/vdwcorrection.py). This looks quite
> inflexible. However a very simple solution would be to pass the xc value to
> vdWTkatchenko09prl() and then look it up in a dictionary, and use the
> optimal s_R value for a specific xc if it is in the dictionary:
>
> sR_opt = {"PBE": 0.940, "RPBE": 0.590, "revPBE": 0.585, "PBEsol": 1.055,
> "BLYP": 0.625, "AM05": 0.840, "PW91": 0.965}
> self.sR = sR_opt[xc]
>
> The dictionary above (sR_opt) contains the values for the 7 GGAs that I
> have optimized.
>

sounds great !

Please create a merge request.

Best,
Michael


>
> I hope these values are useful to someone.
>
> Regards,
> Miguel
> --
> *Dr. Miguel Caro*
> *Postdoctoral researcher*
> Department of Electrical Engineering and Automation,
> and COMP Centre of Excellence in Computational Nanoscience
> Aalto University, Finland
> Personal email: *mcaroba at gmail.com <mcaroba at gmail.com>*
> Work: *miguel.caro at aalto.fi <miguel.caro at aalto.fi>*
> Website: http://mcaroba.dyndns.org
>
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>



-- 
------------------------------------------
PD Dr Michael Walter
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- Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
  Tel.: +49 761 5142 296
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Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
  Tel: +49 761 203 95072
email: Michael.Walter at fmf.uni-freiburg.de
www: http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
publications: http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
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