The ABINIT Users Mailing List ( CLOSED )

["Josef Zwanziger" <jzwanzig@gmail.com>]

Dear Colleagues,

I agree with all the other posters who have said that there is no
essential difference between these two expressions. Nevertheless, for
better or worse there are large cultural differences between their
acceptance...there is a significant fraction (mainly older generation)
in the chemistry community who adamantly resist using the phrase "ab
initio" when describing density functional theory (they would in
general only admit that *maybe* LDA can be called "ab initio", all the
other model functionals they tend to disparage as empirical data
fitting. Therefore, in the chemistry community, you can get papers
rejected just on this basis. The phrase "first priniciples" is the
acceptable description for DFT with this group. I think think it's a
bit silly but on the other hand, as chemist, it's not a battle I'm
willing to invest my energy in. So, I always refer to my DFT work as
either "first principles" or just "DFT".

Merry  Christmas from very snowy and windy Nova Scotia, Canada!

On Sun, Dec 21, 2008 at 7:46 AM, Hongsheng Zhao <zhaohscas@yahoo.com.cn> 
wrote:
> Hi all,
>
> Some times we say ab initio, sometimes first principles.  Actually,
> I find the difference of these two phrases are often the same meanings in 
> many papers.  But the fact may be not the case, who can give some hints on 
> the differences between ab initio and first principles?
>
> Regards,
> --
> Hongsheng Zhao <zhaohscas@yahoo.com.cn>
> Xinjiang Technical Institute of Physics and Chemistry
> Chinese Academy of Sciences
> GnuPG DSA: 0xD108493
> 2008-12-21
>
>



-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca