[Wien] dipole transition matrix element

[Nikolay]

Thank you,
it seems that I found place to modify XSPEC code for this purpose.
I let you know if it does not help.
Best regards,
Nikolay.

Mon, 09 May 2011 09:19:16 +0200 письмо от Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> Hi,
> 
> The latest WIEN2k includes in   OPTIC  an option for XMCD, i.e. it
> calculates the matrixelements between core and conduction states
> (fully relativistic).
> Without looking in the code, I'm pretty confident that you can
> even print the non-squared matrix elements (or you make a small modification
> to the code).
> 
> PS: the XMCD part of the code is clearly documented and easy to find.
> 
> Am 06.05.2011 14:27, schrieb Nikolay:
> > Dear all,
> > I would like to calculate for simulation of RXES following matrix element:
> > <i|d|f>
> > where i is a core state, d is a dipole operator and f is a final state.
> > As far as I understand, I can calculate only square of this matrix element
> > |<i|d|f>|^2 using TETRA and XPEC as
> > |<i|d|f>|^2 = DOS * M
> > where DOS is dipole allowed density of states and M is a radial transition
> probability.
> > Is there any way to extract unsquared matrix element from Wien2k simulation?
> > Best regards,
> > Nikolay Smolentsev
> > --
> > Master student at
> > ID26, European Synchrotron Radiation Facility, Grenoble, France
> > Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia
> >
> >
> >
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> 
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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