[Pw_forum] charged cells

[Nicola Marzari]

Dear Karoly,

a good start is Makov and Payne 1995,
and several papers (PRL) of Peter Schultz, Sandia.

And basic ref. on Ewald sums - I believe the Marx Hutter review
has some (on the web on Dominik Marx site), or a bit our
recent JCP 2006.

nicola


Karoly Nemeth wrote:
>  
> Dear PWSCF users,
>  
> I want to make PWSCF calculations on charged cells (where the sum of 
> charges is not zero for the simulation cell). I am looking for useful 
> references to learn what I should pay attention to for such calculations. 
> I appreciate your suggestions for such references in advance, 
> best regards:
>  
> Karoly 
> 
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Prof Nicola Marzari   Department of Materials Science and Engineering
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