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Atomic partial charges appear in the Coulomb term of many force-field modelsand can be derived from electronic structure calculations with a myriad ofatoms-in-molecules (AIM) methods. More advanced models have also been proposed,using the distributed nature of the electron cloud and atomic multipoles. Inthis work, an electrostatic force field is defined through a conciseapproximation of the electron density, for which the Coulomb interaction istrivially evaluated. This approximate "pro-density" is expanded in a minimalbasis of atom-centered s-type Slater density functions, whose parameters areoptimized by minimizing the Kullback-Leibler divergence of the pro-density froma reference electron density, e.g. obtained from an electronic structurecalculation. The proposed method, Minimal Basis Iterative Stockholder (MBIS),is a variant of the Hirshfeld AIM method but it can also be used as adensity-fitting technique. An iterative algorithm to refine the pro-density iseasily implemented with a linear-scaling computational cost, enablingapplications to supramolecular systems. The benefits of the MBIS method aredemonstrated with systematic applications to molecular databases and extendedmodels of condensed phases. A comparison to 14 other AIM methods shows itseffectiveness when modeling electrostatic interactions. MBIS is also suitablefor rescaling atomic polarizabilities in the Tkatchenko-Sheffler scheme fordispersion interactions.

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development