[Wien] Ab inition and DFT

Fecher, Gerhard fecher at uni-mainz.de
Thu Jul 7 13:59:45 CEST 2022


This is an unsuitable question, you ask what is the difference between
"from the beginning" and "density functional theory"

probably one can speculate whether you might mean
   " What is the difference between "Hartre Fock", "Hohenberg Kohn", and "Kohn Sham" theoretical approaches to the elecstronic structure of atoms, molecules, or solids?"
In that case, a good textbook  or the original works might help you the latter rather better than second hand multiple genealogy references ==> do your study ab initio !

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von ben amara imen [imen.benamara5 at gmail.com]
Gesendet: Mittwoch, 6. Juli 2022 15:18
An: wien at theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Ab inition and DFT

Dears users

Can someone please  explain the difference between ab initio calculation and DFT.

As I know , ab initio calculation is based on wave function without any empirical parameters . DFT is based on density of charge but it uses the empirical parameters (within Exchange-correlation potentiel PBE , GGA..).

Is it correct ?.

If it is correct , why some papers consider DFT as ab initio calculation.

Thanks


Best regards


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