[Q-e-developers] status of rVV10 branch

[Wellendorff, Jess]

OK, I agree it seems a reasonable approximation.

Another question:
In the rVV10 paper (PRB 87, 041108(R), 2013) the rVV10 XC expression says E_xc = E_x(rPW86) + E_c(LDA) + E_c(rVV10).
I thought it was supposed to be E_c(PBE) instead of E_c(LDA), which I'm sure is also the way it's coded in QE. Just want to make sure I get it right...

Best,
Jess Wellendorff

On Sep 18, 2013, at 10:52 AM, stefano de gironcoli wrote:

no vdW-aware functional has given explicit formulas for spin polarized densities.
but vdW energy comes from correlation between distant charge fluctuations so using the average density should not be too bad...
it's of course an approximation.
stefano



On 09/18/2013 07:25 PM, Wellendorff, Jess wrote:
All right, nice to hear.

One more quick question:
>From reading the rvv10 branch I gather that it also introduces the possibility for spin-polarized evaluations of the vdW-DF and rVV10 nonlocal correlation functionals by considering the sum of the two spin densities, as in e.g. VASP and GPAW. Is this so?

- Jess

On Sep 18, 2013, at 10:13 AM, stefano de gironcoli wrote:

implementation is completed. merging should happens soon.
stefano

On 09/18/2013 07:09 PM, Wellendorff, Jess wrote:
Dear developers,

I would like to enquire about the status of the rVV10 branch.
Is the implementation of rVV10 essentially done?
When should we expect the branch to be merged to trunk?

Best
Jess Wellendorff
-----------------------------------------------------------------------
Dr. Jess Wellendorff
Postdoctoral Researcher
SUNCAT Center for Interface Science & Catalysis
SLAC National Accelerator Laboratory, U.S.A.
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Dr. Jess Wellendorff
Postdoctoral Researcher
SUNCAT Center for Interface Science & Catalysis
SLAC National Accelerator Laboratory, U.S.A.
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Dr. Jess Wellendorff
Postdoctoral Researcher
SUNCAT Center for Interface Science & Catalysis
SLAC National Accelerator Laboratory, U.S.A.
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