the differences in Voronoi and Bader partitions

Bader charge density analysis

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dwyuan
Posts: 21
Joined: Fri Jun 09, 2006 8:31 pm

the differences in Voronoi and Bader partitions

Post by dwyuan »

Dear all,

I found the differences are very large between the charges with Voronoi and Bader partitions, e.g: the example case of NaCl
. How to understand it?

Thanks
andri
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Posts: 117
Joined: Tue Apr 26, 2005 6:20 am

Post by andri »

In this case, think of the Voronoi scheme as a Bader scheme, except all the atoms have now the same electron negativity.
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