[Wien] The extended LDA+U+V functional

[Peter Blaha]

No, at the moment I do not have plans to implement that.

If I check their NiO-DOS, I'd claim it is still wrong, because from XES 
spectra the O-p states should be BELOW the Ni-d, which is not the case 
in DFT+U (+...)



On 03/24/2016 02:51 PM, Osama Yassin wrote:
> ​Dear Prof Blaha and wien2k users,,
>
> According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the
> experimental band gap can be reproduced by using
>
>
>   Extended DFT + /U/ + /V/ method with on-site and inter-site electronic
>   interactions
>
> See
>
> http://iopscience.iop.org/article/10.1088/0953-8984/22/5/055602/meta
>
> - To what extend this method compares to TBmBJ?.
>
> - If it is computationally less expensive will it to be considered in a
> new version of Wien2k?.
>
> Regards
>
> O A Yassin
>
>
>
>
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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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