How to Tell an Atom From an Electron Gas : A Semi-Local Index of Density Inhomogeneity

• From a global perspective, the density of an atom is strongly inhomogeneous and not at all like the density of a uniform or nearly-uniform electron gas. But, from the semi-local or myopic perspective of standard density functional approximations to the exchange-correlation energy,it is not so easy to tell an atom from an electron gas. We address the following problem: Given the ground-state electron density n and orbital kinetic energy density in the neighborhood of a point r, can we construct an "inhomogeneity index" w(r) which approaches zero for weakly-inhomogeneous densities and unity for strongly-inhomogeneous ones? The solution requires not only the usual local ingredients of a meta-generalized gradient approximation (n,rn,r2n, ),but also r and r2 . The inhomogeneity index is displayed for atoms, and for model densities of metal surfaces and bulk metals. Scaling behavior and a possible application to functional interpolation are discussed.

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NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

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