<div dir="ltr"><br>Hi everyone,<br><br>May I ask you what version of DFT you want to put into the repository? (The DFT++ coming from Cornell?) That's because I am interested in getting it (I was thinking to install it myself).<br>
<br>Thanks!<br><br>Cheers,<br>George<br><br><br><div class="gmail_quote">On Tue, Jul 29, 2008 at 2:50 AM, Muammar El Khatib <<a href="mailto:muammarelkhatib@gmail.com">muammarelkhatib@gmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi,<br>
<br>
I'm sorry if maybe this would be a little bit off topic. However, I cannot talk<br>
to many people about Quantum mechanics :) So here I go.<br>
<div class="Ih2E3d"><br>
Michael Banck wrote:<br>
> On Sun, Jun 29, 2008 at 07:03:58PM +0100, Chris Walker wrote:<br>
>> == Chemistry ===<br>
>> field::chemistry<br>
>><br>
>> === Structure calculation ===<br>
>><br>
>> ==== Abinitio ====<br>
>> (should DFT be listed separately here?<br>
><br>
> DFT is ab initio, despite all rumours.<br>
><br>
<br>
</div>Are you sure about this? I mean as far as I have studied, DFT is not considered<br>
as Ab Initio (some people say yes, others no). Maybe calculation quality is as<br>
good as Ab Initio (DFT takes care about electronic correlation) but DFT starts<br>
from the premise that the electronic density is taken as the basic quantity. So<br>
the electronic density is the function taken for the functional (in this case<br>
the energy) while Ab Initio (like Hartree - Fock for instance) are based on the<br>
many-electron wavefunctions. On the other hand DFT uses parameters derived from<br>
_empirical data_, or from more complex calculations and in that moment is when<br>
DFT does not follow the "calculations from first principles" (where no empirical<br>
data is used).<br>
<br>
IMHO DFT should be listed separately.<br>
<br>
<br>
Regards,<br>
--<br>
<font color="#888888">Muammar El Khatib.<br>
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: :' :<br>
`. `'<br>
`-<br>
</font><div><div></div><div class="Wj3C7c"><br>
<br>
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</div></div></blockquote></div><br></div>