Deriving the Hirshfeld partitioning using distance metrics

Journal Article · Sun Sep 07 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4894228· OSTI ID:22419853

Heidar-Zadeh, Farnaz; Bultinck, Patrick ^[1]

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1. Department of Physical and Inorganic Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent (Belgium)

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.

• OSTI ID: 22419853
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ATOMS
DENSITY
METRICS
MOLECULES
PARTITION