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 …
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