Fuzzy atoms in molecules from Bregman divergences

Fuzzy atoms in molecules from Bregman divergences We define the densities of atoms in molecules so that their Bregman divergence from reference proatom densities is minimized. This generalizes the information-theoretic approach to atoms in molecules and under reasonable assumptions, results in a formulation that resembles the Hirshfeld partitioning. In general, Bregman partitionings are intrinsically nonlocal, and this means that this formulation, while mathematically elegant, is computationally unwieldy. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

Fuzzy atoms in molecules from Bregman divergences

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-017-2114-y
Publisher site
See Article on Publisher Site

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