Information encoding in spherical DFT

Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by spherically-averaging the total electron density about each atomic nucleus.  In Hohenberg-Kohn DFT the electron density suffices to reconstruct the spatial locations and atomic numbers of the constituent atoms, and thus the external potential.  However, the original proofs of spherical DFT require knowledge of the atomic locations at which each sphericalized density originates, in addition to the set of sphericalized densities themselves.  We utilize formal results from distance geometry to show that for Coulombic systems this spatial information is already encoded within the ensemble of sphericalized densities themselves, and does not require independent specification. Consequently, the set of sphericalized densities uniquely determines the total external potential of the system, exactly as in Hohenberg-Kohn DFT.  This theoretical result is illustrated through numerical examples for LiF and for glycine, the simplest amino acid.  In addition to establishing a sound practical foundation for spherical DFT, the extended theorem provides a rationale for the use of sphericalized atomic basis densities---rather than orientation-dependent basis functions---in designing machine-learned classical potentials for atomistic simulation.