[Wien] dipole transition matrix element

[Peter Blaha]

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 mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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