yep! (although quantum chemists may disagree to some extent) SB On Dec 22, 2008, at 2:47 AM, Leonardo Matheus wrote:
> A small doubt that I had while following this discussion, please > someone correct-me if I'm wrong: > Is the following definition right? > > "[in ab-initio calculations we] do not make any assumption, such as > concerning models and/or fitting parameters." > > > I'm saying this because we use, for example, the homogeneous > electron gas model for LDA calculations, nonetheless it is still "ab- > initio". > I think that it's not the use of parameters or models that define a > first principles method, but from where those parameters were taken. > If your parameters came from experimental values, it's somewhat > empirical (or semi-empirical at least), if you used just theoretical > values (even if using a simplified model) it can be called ab-initio. > > Is this right? > > This can even create some discussion if some new functionals can be > called "ab-initio" or not... > > Leonardo Matheus > IF-USP / Brazil > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081222/67fbd8da/attachment.htm
