[Pw_forum] Theoretical XES spectra

[Stefano Baroni]

Mathieu Taillefumier, Delphine Cabaret, Anne-Marie Flank, and  
Francesco Mauri, "X-ray absorption near-edge structure calculations  
with the pseudopotentials: Application to the K edge in diamond and α- 
quartz",  Phys. Rev. B 66, 195107 (2002)
Enjoy - SB

On May 5, 2006, at 4:46 PM, Alexander Shaposhnikov wrote:

> I want to use pwscf for the calculation of  theoretical XES spectra
> for some materials (SiO2, Si3N4 and others)
> where it is not always possible to use simple model
> of one predominant transition type -for example,
> in Si L2,3 spectra (transition to Si 2p states) both Si 3S
> and Si 3D states make contribution. Even worse, some results indicate
> that non-local transitions are also non-negligible.
>
> So i need to explicitly
> calculate dipole matrix element for this transition.
>
> Could somebody point me to some theoretical background, specific for
> planewaves and pseudopotentials?
>
> Thanks in advance.
>
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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