Pseudopotential and all-electron atomic core size scales

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Abstract
It has been previously shown by Politzer, Parr, and Boyd that the radius rm at which atomic radial charge densities 4rr2P(r) have their outer minimum constitutes a chemically meaningful quantum mechanical core radius. It is shown here that {rm} correlates linearly with the position r(0)nd of the outer node in the l = 0 valence orbital and also with the l = 0 classical crossing point rl = 0 of the recently developed a priori density‐functional atomic pseudopotential. The universality of these definitions of the quantum core size is indicated in view of these surprising correlations. (AIP)