[Pw_forum] Hirshfeld Charges

[Axel Kohlmeyer]

On Tue, Jul 31, 2012 at 9:37 PM, Gulcin Kucukdalyan
<gkucukdalyan at gmail.com> wrote:
> Hi All,
>
> I want to calculate Hirshfeld on each carbon and lithium for
> graphene-lithium system to be able to analyze the charge transfer from
> lithium to graphene.

wouldn't it be better to postprocess the electron density directly?
e.g. to compute density differences?

all methods to collect charge density on atomic sites suffer
from making some assumptions about how to partition the
density, which indeed goes against on of the very principles
of quantum mechanics (that you cannot "label" electrons).

cheers,
     axel.

>
> Can someone please explain to me how can i do it by using quantum-espresso?
>
> Thanks,
>
> Gulcin
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.