[Wien] Effect of a finite nucleus on electron density at the nucleus

[Peter Blaha]

In principle you are absolutely right. The question is only, for wich 
property does it really matter.

At the moment I do not have plans to put a finite nucleus into the code 
myself.

On 01/17/2014 01:03 PM, Amlan Ray wrote:
> Dear Prof. Blaha,
> I use WIEN2K code for calculating electron density at the nucleus to
> determine the change of electron capture nuclear decay rate in different
> environments. WIEN2K uses a point nucleus and I use the value of the
> electron density at the first mesh point as given by the code. I am
> interested to know the effect of the finite size of the nucleus on the
> electron density at the nucleus. Since Dirac wavefunction of
> s-electron becomes infinity at r=0 for a point nucleus, the effect of
> considering a finite nucleus could be significant for calculating the
> electron density at the nucleus.
> I was wondering if the effect of a finite nucleus might be included in
> an upcoming version of WIEN2K. Please let me know if there is any such
> plan.
> With best regards
> Amlan Ray
> Variable Energy Cyclotron Center
> Kolkata, India
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------