1. Deriving the Hirshfeld partitioning using distance metrics.
- Author
-
Heidar-Zadeh, Farnaz, Ayers, Paul W., and Bultinck, Patrick
- Subjects
- *
ATOMS , *PARTITIONS (Mathematics) , *DISTRIBUTION (Probability theory) , *DENSITY , *DIVERGENCE theorem - 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 proatoms 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. [ABSTRACT FROM AUTHOR]
- Published
- 2014
- Full Text
- View/download PDF