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How pervasive is the Hirshfeld partitioning?

Authors :
Heidar-Zadeh, Farnaz
Ayers, Paul W.
Source :
Journal of Chemical Physics. 2015, Vol. 142 Issue 4, p1-6. 6p.
Publication Year :
2015

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]

Details

Language :
English
ISSN :
00219606
Volume :
142
Issue :
4
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
100779730
Full Text :
https://doi.org/10.1063/1.4905123