[Pw_forum] rVV10 vdW functionals

[Azadi, Sam]

my question is that according to the paper there is no gradient correction on correlation (pbc) in the rVV10 functional,
while based on the functional.f90 module file the ‘pbc' is included in the rVV10 .

Yours,
Sam Azadi
—————
Imperial College London
On 17 Oct 2017, at 14:17, Jess Wellendorff <jess.wellendorff at quantumwise.com<mailto:jess.wellendorff at quantumwise.com>> wrote:

sla: Slater LDA exchange
pw: PerdewWang LDA correlation
rpw86: rPW86 exchange
pbc: PBE correlation
vv10: VV10 nonlocal correlation

so GGA correlation is included by "pbc".

Cheers,
Jess Wellendorff

On 10/17/2017 03:11 PM, Azadi, Sam wrote:
Dear QE community,

According to page two last paragraph of second column of:

 R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108(R) (2013).

the full vdW-rVV10 XC functional is defined as:

whereas according to line 128 Modules/funct.f90 of QE6.1 :  "rvv10" = "sla+pw+rw86+pbc+vv10"     = rVV10

is there any gradient correction on correlation (pbc) in vdW-rVV10?

Thanks,
Sam Azadi
-----
Imperial College London








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