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
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Imperial College London
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Jess Wellendorff
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