[Ifeffit] XANES convolution method in FEFF9

[John J Rehr]

Dear Ying,

    Actually FEFF does not transform the LDOS into the final XAS spectrum.
Although both the LDOS and the XAS are obtained
from matrix elements of a one-particle Green's function, they  are obtained
in FEFF  from two different calculations: the
XAS is calculated in the presence of a core-hole, and the LDOS is obtained
from the ground state without a core-hole..
This is explained in detail, for example, in  Ankudinov, et al., Phys Rev.
B 58, 7565 (1998) as summarized in their Eq. (1):

 [image: image.png]
     As a consequence the  LDOS and the XAS are not directly related.
Indeed, as pointed out in the above reference:

[image: image.png]

      I hope this answers your question.
      With best regards,
       John

On Fri, Feb 15, 2019 at 8:48 AM Ying Liu <ying.liu at qmul.ac.uk> wrote:

> Dear all.
>
> I am currently running FEFF9 on XANES calculation. However I could not
> figure out how FEFF transformed LDOS to the final xmu.dat. What function
> did LDOS data convoluted with to achieve xmu.dat?
>
> Looking forward to hearing any answer.
>
> Thank you.
>
> Ying
>
> Queen Mary University of London
>
>
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