title: Deriving the Hirshfeld partitioning using distance metrics.
abstract: The atoms in molecules associated with the Hirshfeld partitioning minimize the generalized Hellinger-Bhattacharya distance to the reference pro-atom densities. Moreover, the reference pro-atoms can be chosen by minimizing the distance between the pro-molecule density and the true molecular density. This provides an alternative to both the heuristic "stockholder" and the mathematical information-theoretic interpretations of the Hirshfeld partitioning. These results extend to any member of the family of f-divergences.
authors.affiliation: Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Farnaz
authors.initials: F
authors.lastname: Heidar-Zadeh
authors.affiliation: Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers
authors.affiliation: Department of Physical and Inorganic Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent, Belgium.
authors.forename: Patrick
authors.initials: P
authors.lastname: Bultinck