[Wien] chemical bonding

[Yundi Quan]

Dear Professor Laurence Marks,
Charge ordering has long been a generator of controversies. I'm wondering
whether charge as measure from DFT can be used to identify charge ordering.

Thanks
Yundi

2012/3/5 Laurence Marks <L-marks at northwestern.edu>

> Charge, as measured from DFT, and valence (chemical bonding) are very,
> very different.
>
> Without more information as to what you are asking, that is about the only
> answer available.
>
> ---------------------------
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>  On Mar 5, 2012 7:11 PM, "Yundi Quan" <quanyundi at gmail.com> wrote:
>
>> Does LAPW method always underestimate the chemical bonding? For example,
>> Fe2+ and Fe3+ have the same charge around them.
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