[Pw_forum] on the way of approximating a large slab

[Yavar Taghipour Azar]

Dear QE users

 

I want to model adsorption of a large molecule on a relatively large slab. After test convergence on the number of layers for clean surface, I found 14 layers are needed, but for well-known technical reasons (time and memory limitation), I am thinking on how can one take into account the atoms of just some 3 topmost layers of the slab, and the effects of the remaining layers of the slab as an external potential. 

Is it a meaningful question and what about its feasibility in the context of QE?

Thanks in advance.



 

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Yavar Taghipour
PhD Student
Physics Group, AEOI
Tehran-Iran

Email: ytaghipour at aeoi.org.ir
Phone: +98 (0) 21 82064556
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