Abstract
The density functional theory (DFT) of Kohn and Sham 1965 provides an efficient, simple, and usefully accurate underpinning for electronic structure calculations. It shows that, in principle, one can find the exact ground-state energy and density of interacting electrons in an external potential via the self-consistent solution of one-electron equations. Only the exact density functional for the exchange-correlation energy needs to be approximated. This article explains how such approximations can be constructed with increasing accuracy and predictiveness by satisfying more exact constraints and appropriate norms. It reviews some of the functionals that have been constructed in this way, and some of their achievements, and stresses the nearly-straight line from the exact DFT to its broad applications.
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