[Pw_forum] Can QE do XANES calculations using hybrid functionals

[Giuseppe Mattioli]

Dear Felix
I've performed XANES, or NEXAFS, if you prefer, calculations (on molecules) after B3LYP runs, with 
(apparently) good results.

HTH

Giuseppe


On Tuesday 23 October 2012 02:59:12 Feng Tian wrote:
> Dear All,
>                 I am interested in using XSpectra in QE to do some hybrid
> functional XANES calculations. Some hybrid functionals such as B3LYP, HSE,
> and PBE0 have been implemented in QE and I am wondering if these
> functionals can be used to do XANES calculations? Thanks.
> 
> 
> 
> Felix

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   Giuseppe Mattioli                            
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