[QE-users] About VDW potential

[Paolo Giannozzi]

Semiempirical vdW corrections do not compute a vdW potential. For that you
need nonlocal DFT functionals, activated by setting variable input_dft to
some vdW-aware functional (e.g. vdW-DF, vdW-DF2). The nonlocal correction
to the exchange-correlation potential is computed inside routine "nlc" but
it is added to other terms of the XC potential and is not available
anywhere else in the code.

Paolo

On Mon, Feb 1, 2021 at 10:26 AM 柯莫 <rajupdl6 at g.ncu.edu.tw> wrote:

> Hello Everyone, Good Afternoon,
> I want to calculate  vdw potential seen by electrons in monolayer 1 tmdc
> due to charge density on the 2nd layer and vice versa. For this
> non-local-correlation contribution to the potential points on the grid on
> the surface is needed.  I check in the Quantum espresso VDW-D3 directory
> there and I see only the improvement in energy not potential due to vdw
> interaction.  Could you help me to calculate the vdw  potential and related
> subroutine.  Looking forward to your help. Thank you!
>
> --
> Raj Kumar Paudel (Raj)
> Graduate Student
>
> Research Center for Applied Sciences,
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> Technology, Academia Sinica,
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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