[Wien] Partial atomic charge analysis

[Laurence Marks]

A good project for someone to do would be to change the integration in
SRC_aim ( integrho.f) so it projects the LM's onto harmonics, from
which one can probably find some way of decomposing into different
partial densities of states. This should not be too hard or slow since
finding the Bader surface is the slow part.

On 10/11/06, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
> > As far as known, we can analyze partial densities of states using WIEN2K.
> > Can we integrate these partial densities of states to obtain partial
> > atomic
> > charges?
>
> Yes, this is done in the :QTLxxx lines in case.scf (see the preceding
> line for assignments).
>
> > If we can, are results dependent on the choice of muffin-tin
> > spherical radius,
>
> Yes.
>
> > and how to appropriately take the overlapping charge
> > between atoms into account?
>
> In the :QTL lines, these are neglected. If you want to assign all
> charges from the cell, then you have to divide the cell according to
> Bader's method (AIM). I don't know by heart whether you can use this for
> partial charges, probably not.
>
> > It is known that these calculations can be well performed with Mulliken-
> > population analysis in CASTEP code.
>
> As with any partial charge assignment, there is some arbitrariness
> involved. And this arbitrariness can never be avoided, as there are no
> clear 'boundaries' for the atom in solid. Mulliken analysis is often
> used, but not better or worse than many other schemes. Use such partial
> charge assignments for trends only, avoid over-interpretation.
>
> Stefaan
>
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu