The ABINIT Users Mailing List ( CLOSED )

[Nicola Seriani <seriani@tmfs.mpgfk.tu-dresden.de>]

 Dear Qing-Bo Yan, dear Abinitioners,
                probably

  Hasegawa and Nishidate, Phys. Rev. B 70, 205431 (2004)

  Dion et al., Phys. Rev. Lett. 92, 246401 (2004)

 might be good starting points. Citing Hasegawa and Nishidate (about 
graphite)
"... in contrast to the prevailing belief, the LDA underestimates the 
interlayer
binding energy of graphite". "The apparent success of the LDA has ...  
diminished
motivation for further work." "GGA ... badly failed ..., but no further 
investigation
has been made to clarify the reason for that."
Regards,
                Nicola Seriani
                 TU Dresden



On Wednesday, Feb 22, 2006, at 04:22 Europe/Berlin, Masayoshi Mikami 
wrote:

> Dear Qing-Bo Yan,
>
> Please let me relay your question to the ABINIT forum ML.
>
> Yes, It is a sort of "rule of thumb".
> Embrassingly, LDA works well with C60/graphite, but GGA will not.
> But I cannot remember papers that point out the reason
> why GGA fails for such systems (and LDA works ...).
> I have believed that the successful case with LDA should be regarded 
> as "just fortunate" ...
>
> Subscribers, which paper should be recommended for this ?
> It might be a good occasion to refresh our memories on the 
> status-quo...
>
> Regards,
> Masayoshi
>
> P.S. Most papers in journals will focus on their successful stories,
> not their failures ... ;-)
>
> On 2006/02/22, at 11:57, yanqingb@mails.gucas.ac.cn wrote:
>
> > Dear Masayoshi Mikami,
> >
> > I am a ABINIT leaner, and I am very interesting in one of your 
> > replies on the ABINIT mailing list. It reads as follow:
> >
> > .. By chance, LDA may reproduce sort of van der Waals, for example, 
> > in graphite/fullerene systems (i.e. lattice constant may be anyhow 
> > reproduced with rather high energy cut-off), but it seems very 
> > "empirical"... Who knows the reason ? In fact, I also noticed that 
> > GGA cannot not reproduce the van der Waals in graphite and C60 fcc 
> > solid. ...
> >
> > Would you please give me some relative references for further 
> > investigating? Thank you very much!
> >
> > Your sincerly
> >
> > Qing-Bo Yan
> > -----------------------------------------------
> > Qing-Bo Yan
> > Ph. D. Candidate
> > College of Physical Sciences,
> > Graduate University of the Chinese Academy of Sciences
> > Beijing, China
> > -----------------------------------------------