1. How pervasive is the Hirshfeld partitioning?
- Author
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Heidar-Zadeh, Farnaz and Ayers, Paul W.
- Subjects
- *
MOLECULAR dynamics , *PARTICLE density (Nuclear chemistry) , *DISTRIBUTION (Probability theory) , *DIVERGENCE theorem , *ANALYTICAL chemistry - Abstract
One can partition the molecular density into its atomic contributions by minimizing the divergence of the atom-in-molecule densities from their corresponding reference pro-atomic densities, subject to the constraint that the sum of the atom-in-molecule densities is the total molecular density. We expose conditions on the divergence measure that are necessary, and sufficient, to recover the popular Hirshfeld partitioning. Specifically, among all local measures of the divergence between two probability distribution functions, the Hirshfeld partitioning is obtained only for f-divergences. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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