[QE-developers] an unphysical approximation

Jiahao Zhang jiahaoz at sas.upenn.edu
Wed Jan 23 16:23:31 CET 2019


Dear Q-E developers.
I am a PhD student in University of Pennsylvania. I am using QE to compute
the polarizability. In the code polarz.f90, the code compute the dielectric
constant first and then the polarizability. I think this is using the
Clausius-Mossotti
relation. In this relation, there is a very general assumption, which is,
the material is  homogeneous (you can refer to Ashcroft book or I attached
a paper about this). I happened to compute a material that is not
homogenous and got some strange results. I just want to know is my
understanding(you are using Clausius-Mossotti relation ) right? or you have
other theorems but the same equations.
Best wishes
Jiahao
[image: image.png]

-- 
Jiahao Zhang
PhD student
University of Pennsylvania
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