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The exact form of the orbital-free kinetic energy functional is used to derive the exact orbital-free density functional, which is shown to be a universal functional that is not dependent on the orbital-free atomic fragments. This is achieved by the mapping of the OFDFT kinetic energy functional onto the exact OF kinetic energy functional. This work is an alternative formulation of OFDFT, providing an additional tool for researchers to study OFDFT theory.
The exact form of the orbital-free kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here, we show that on the basis of a two-density model, which represents many-electron systems by mass density and spin density components, we can derive the exact form of such a functional. The exact functional is shown to contain previously suggested functionals to some extent, with the notable exception of the Thomas-Fermi kinetic energy functional. 827ec27edc