Abstract
The basic formulas of density functional theory (DFT) are derived, together with a discussion about the form and accuracy of different approximations to the energy functional used in DFT. Central concepts in DFT, like exchange and correlation hole, exchange and correlation energy, and the Kohn–Sham equation are presented. A short description about the historical development of density functional theory as also given.KeywordsDensity Functional TheoryLocal Density ApproximationElectron Charge DensitySham EquationGeneralize Gradient ApproximationThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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