[Pw_forum] Charge accumulation and depletion

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Thu Oct 22 10:37:16 CEST 2015


Dear mahmoudASU

First of all sign always your posts to this Forum with name and affiliation, please.

There are many ways to calculate charge displacements (Deltarho plots, atomic charge calculations, ...), but their best usage depends on the kind of 
charge displacement occurring in your system (molecule-surface interaction, charge transfer affecting dopants or defects in a semiconductor matrix, 
...). Impossible to say more without knowing more...

HTH

Giuseppe  

On Wednesday, October 21, 2015 11:42:37 PM Jaret Qi wrote:
> Hello QE users,Is there a way to calculate Charge accumulation and depletion in quantum espresso, if so then how?
> -mahmoudASU

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   Giuseppe Mattioli                            
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