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Density Functional Theory of Electronic Structure
1996
The Journal of Physical Chemistry
Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density distribution n(r), instead of the many-electron wave function Ψ(r 1 ,r 2 ,r 3 ,...). Having been widely used for over 30 years by physicists working on the electronic structure of solids, surfaces, defects, etc., it has more recently also become popular with theoretical and computational chemists. The present article is directed at the chemical community. It aims to convey the
doi:10.1021/jp960669l
fatcat:btzd3ghiirdwfmt4qnct7yki4m