Hi everyone, 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).
Thanks! Cheers, George On Tue, Jul 29, 2008 at 2:50 AM, Muammar El Khatib < [EMAIL PROTECTED]> wrote: > Hi, > > I'm sorry if maybe this would be a little bit off topic. However, I cannot > talk > to many people about Quantum mechanics :) So here I go. > > Michael Banck wrote: > > On Sun, Jun 29, 2008 at 07:03:58PM +0100, Chris Walker wrote: > >> == Chemistry === > >> field::chemistry > >> > >> === Structure calculation === > >> > >> ==== Abinitio ==== > >> (should DFT be listed separately here? > > > > DFT is ab initio, despite all rumours. > > > > Are you sure about this? I mean as far as I have studied, DFT is not > considered > as Ab Initio (some people say yes, others no). Maybe calculation quality is > as > good as Ab Initio (DFT takes care about electronic correlation) but DFT > starts > from the premise that the electronic density is taken as the basic > quantity. So > the electronic density is the function taken for the functional (in this > case > the energy) while Ab Initio (like Hartree - Fock for instance) are based on > the > many-electron wavefunctions. On the other hand DFT uses parameters derived > from > _empirical data_, or from more complex calculations and in that moment is > when > DFT does not follow the "calculations from first principles" (where no > empirical > data is used). > > IMHO DFT should be listed separately. > > > Regards, > -- > Muammar El Khatib. > Linux user: 403107. > Key fingerprint = 90B8 BFC4 4A75 B881 39A3 1440 30EB 403B 1270 29F1 > http://teorex.org | http://taciturna.com > ,''`. > : :' : > `. `' > `- > > > -- > To UNSUBSCRIBE, email to [EMAIL PROTECTED] > with a subject of "unsubscribe". Trouble? Contact > [EMAIL PROTECTED] > >
