[QE-users] Enabling van der Waal interaction

[Michal Krompiec]

Dear Yuvam,
You have 3 options:
1) Semi-empirical corrections. DFT-D3(BJ) etc, available directly in QE.
Negligible computational cost. My first choice if I don’t want to use ASE
(see below).
Other pairwise corrections in QE (D2 and TS) are less accurate.
DFT-D4 is newer and more accurate, esp. for transition metal - containing
systems and for salt crystals. Not available in QE, but you can use it via
ASE (see examples in the python directory in the DFT-D4 github repo). See
also
https://s3-eu-west-1.amazonaws.com/itempdf74155353254prod/10299428/Extension_and_Evaluation_of_the_D4_London_Dispersion_Model_for_Periodic_Systems_v1.pdf
and references cited therein.

2) XDM. Available in QE. Arguably, not more accurate than D3 or D4, but
much more computationally expensive.

3) VdW functionals, like VV10 and composite functionals. Never used them so
can’t advise you on this. See this for the most notable example (available
in latest QE)
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.235149

Best,
Michal Krompiec
Merck KGaA


On Fri, Aug 21, 2020 at 2:43 PM Yuvam Bhateja <yuvamb16 at gmail.com> wrote:

> Hello experts,
>
> Can anyone give some valuable information on this?
>
> Thank you.
>
> Regards
> Yuvam Bhateja
> IIEST Shibpur
>
> On Mon, 17 Aug 2020, 2:04 pm Yuvam Bhateja, <yuvamb16 at gmail.com> wrote:
>
>> Dear experts,
>>
>> Hope you are doing well.
>>
>> I want to enable van der Waal interaction with my heterogeneous system
>> having Cr2O3 and graphene stacked.
>> The interaction between the layers is week van der Waal interaction but
>> it wasn't mentioned what type of van der Waal in previous publications.
>> My question is which XC correlation and type of pseudopotential will be
>> best or at least better for which type of van der Waal forces?
>>
>> Thank you in advance.
>>
>> Regards
>> Yuvam Bhateja
>> B.Tech.
>> E&Tc
>> IIEST Shibpur
>> India
>>
>>
>>
>
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