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Short-range repulsion within inter-molecular force fields is conventionallydescribed by either Lennard-Jones (${A}/{r^{12}}$) or Born-Mayer ($A\exp(-Br)$)forms. Despite their widespread use, these simple functional forms are oftenunable to describe the interaction energy accurately over a broad range ofinter-molecular distances, thus creating challenges in the development of abinitio force fields and potentially leading to decreased accuracy andtransferability. Herein, we derive a novel short-range functional form based ona simple Slater-like model of overlapping atomic densities and an iteratedstockholder atom (ISA) partitioning of the molecular electron density. Wedemonstrate that this Slater-ISA methodology yields a more accurate,transferable, and robust description of the short-range interactions at minimaladditional computational cost compared to standard Lennard-Jones or Born-Mayerapproaches. Finally, we show how this methodology can be adapted to yield thestandard Born-Mayer functional form while still retaining many of theadvantages of the Slater-ISA approach.

Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields