[QE-users] Enabling van der Waal interaction

[Isaiah Moses]

You could find the following paper that compares different van der Waals
functionals useful:

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.153412

My regards,
Isaiah

On Fri, Aug 21, 2020 at 11:19 AM Fabrizio Ferrari <
ferrariruffino.fz at gmail.com> wrote:

> Dear Yuvam,
> I am not an expert of vdw interactions. If you don't know it already,
> there are some examples of vdw calculations with QE in folder
> 'test-suite/pw_vdw'. Not sure if you'll find what you are looking for, but
> perhaps you could start by having a look there.
> Best regards,
> Fabrizio
>
> On Fri, Aug 21, 2020 at 3:43 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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-- 
Isaiah Abu Moses
Physics Department
Central Michigan University
United States
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