[Wien] Multipoles

[Peer Kruse]

thank you,
this is the answer I feared :-)

Peer Kruse

Fotios Nastos wrote:

>On June 24, 2004 03:35 am, Peer Kruse wrote:
>  
>
>>Dear Wien users,
>>does anyone know, if there exists a simple method to obtain the
>>multipole moments of the charge distribution already?
>>    
>>
>
>You could calculate integrals over the density by using the output
>from lapw5.  Of course, for an extended system though, the moments
>cannot be calculated like that, since the position operator is
>ill-defined, and you need to do some more advanced theory (see
>the so-called modern theory of polarization for example).  If you are
>studying a finite system though, you should be ok.
>
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>