[QE-users] Energy for Cells of Different Charge

[Andrii Shyichuk]

Dear Robert, 

I've done some research of the literature regarding a related problem,
and the most recent thing (as of early 2020) was this:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.020102

They propose an elaborate method to compenstate the jellium
contribution, which is in turn based on the approach from here:
10.1103/PhysRevLett.102.016402

But. I kind of forgot all of the nitty-gritties, and I have trouble
finding them right away. 
I recommend contacting prof. Yu Kumagai directly and asking him about
the dedicated code and maybe some insights. 

Best regards. 
Andrii Shyichuk, University of Wrocław

W dniu 2020-12-28 19:22, Robert Stanton napisał: 

> Dear all, 
> 
> I am just wondering if there is, in general, an approach to comparing energies between two cells with different tot charge specifications? Is there a way for example to extrapolate the energy values to be w.r.t. vacuum to have a common comparison point? 
> 
> I have seen somewhat similar questions, generally these are specifically for 2D system, where it's stated there are examples addressing this, but have not been able to find those examples in the QE install. Any information, or a pointer to this specific example (if it applies to more than just 2D) would be greatly appreciated! Thanks in advance for any help. 
> 
> Regards, 
> Robert Stanton 
> Graduate Student 
> Clarkson University 
> 
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