[CPMD-list] ionic system

[Eduard Schreiner]

Yixuan Wang wrote:
> Dear All,
> 
>       Is is posssible to simulate an ionic system ( i.e., with net charge) with CPMD as 3-demisional perodic boundary condition is applied? In other words, does the system have to be neutral?  
>       Thanks for your comments,
> 
> Y. Wang
> 
> 
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> 
> 
hi,
as far as I understood, it is possible. A compensating charged 
background will be added to the system in order to make it neutral.

Eddi

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Eduard Schreiner                        e-mail: eduard.schreiner at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-22121
Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                               http://www.theochem.rub.de
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