Exact orbital-free kinetic energy functional for general many-electron systems

Abstract

The exact form of the 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 generalpurpose 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.

Keywords

condensed matter / density functional theory (DFT) / extended electrons

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