[WIEN] DOS question

[Peter Blaha]

> 	So partial charges are from A,B,C, like I thought.  But for DOS, we change to : psi(r) = Dlm U(r)  instead of psi(r) = Alm u1(r) + Blm u2(r) + Clm u3(r), right?  Shouldn't the Dlm be r-dependent in general, and isn't this neglected (or rather, averaged out)?  That's what I was thinking of.

For the DOS we are using partial charges!!! q_lm, and those q_lm are from
int( psi^2 ), with psi=alm.u + blm.u-dot + clm.u2
Thus this is exact.

What you are refering to is the calculation of TELNES. Here we need for
some matrix elements the wavefunctions (not the density!) and here
we are rewriting this in terms of   psi(r)= D_lm U(r,E). This is an
approximation.

Regards
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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