[Pw_forum] Compensating jellium charge

[Nicola Marzari]

Dear Alex,


Sec 3.2 of the following article could be a starting point
http://www.fz-juelich.de/nic-series/Volume1/marx.pdf

This is in general a very good and detailed reference on
plane-wave ab-initio codes, although it does not refer
specifically to PWSCF (still, most codes are remarkably
similar in their conceptual framework).

Ref. 224 (Galli and Pasquarello) from the paper above is
another standard reference for Ewald details - in particular,
it describes closely the electrostatics of the
CP code in the v-Espresso distribution.

Another paper you might want to look at is the
Makov Payne PRB of 1995.

One thing to keep in mind is that the compensating jellium
background is not truly an additional term inserted by hand
when the system is charged - divergencies are not
there to begin with, and so you need to make sure
you understand well what was removed, and what is left,
and what to do with it.

Particular care needs to be taken if you compare the energies
of systems that have different total charge.

Best wishes,

			nicola



Alexander Shaposhnikov wrote:

> Hello to all,
> 
>  
> 
> In “input_pw”  I have found  a rather terse information that in case of 
> charged system
> 
> “A compensating jellium background is inserted to remove divergencies if 
> the cell is not neutral”
> 
>  
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Prof Nicola Marzari   Department of Materials Science and Engineering
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