The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

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
> -----------------------------------------------