[Pw_forum] ELF .vs. Charge difference

[Stefano de Gironcoli]

Dear Hai-Ping LAN,
   my understanding of ELF is that it gives you an indication of whether 
the occupied electronic manifold in a given region of space is 
associated with a single main wavefunction (in the Wannier function 
sense) which is typical of covalent bonds or associated with many such
states which is more the case in metallic bonds.
  Total density difference are what they are... they tell where charge 
accumulates upon formation of bonds...
  The two indicators may (hopefully should) give consistent indications 
when applied to a given system but they measure two different things.
  Hope this helps,
    stefano de Gironcoli - SISSA and DEMOCRITOS

lan haiping wrote:
> Dear All,
>
>    I came to a problem to analyze bond type for an interface.
> I wonder about  the difference between electron localization function and
> charge difference  with respect to understanding bonding interaction.
> In fact , I just read a work of PhysRevLett.89.106403, it seems ELF and
> charge difference give the same feature with respect to bonds.
> I appreciate any hint  and help.
> Thanks
> Regards,
> Hai-Ping LAN
> -- 
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn 
> <mailto:hplan at pku.edu.cn>
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