[Wien] Confusion regarding No shape approximation in FP-LAPW

[Peter Blaha]

It "suggests" that the REPRESENTATION of the potential is different in the
different regions, but it always resembles the true, full potential.

A "muffin-tin" approximation would have V=0 in the interstitial, or a
"pseudopotential" would not have the true   -Z/r potential near the
nucleus, .....

Am 07.05.2013 05:42, schrieb Zaid:
>
> Respected Community Members
>
> In FP-LAPW method no shape approximation on the potential or on the electronic charge density
> is made.
>
> But I read another statement
>
> ''In FP-LAPW approach the potential is expanded in two regions in such away that (a) inside the atomic sphere it is in the lattice harmonics and (b) inside interstitial
> region as Fourier series'' which suggest that there is still shape approximation interms of  atomic sphere (MT) and Interstitial region.
>
> Best wishes
> Zaid
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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