DFT functionals

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    A central quantity in Density Functional Theory (DFT) within the Kohn-Sham scheme is the exchange and correlation functional. The analytic form of this functional is not known and so it must be approximated. Therefore, any Kohn-Sham DFT code must be able to evaluate this quantity in one of the existing approximations.

    Another DFT functional that is sometimes used and that requires an approximation is the kinetic energy, which is used in orbital-free DFT.