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How pervasive is the Hirshfeld partitioning?
Journal article

How pervasive is the Hirshfeld partitioning?

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.

Authors

Heidar-Zadeh F; Ayers PW

Journal

The Journal of Chemical Physics, Vol. 142, No. 4,

Publisher

AIP Publishing

Publication Date

January 28, 2015

DOI

10.1063/1.4905123

ISSN

0021-9606

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