1. Hirshfeld partitioning from non-extensive entropies.
- Author
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Heidar-Zadeh, Farnaz, Vinogradov, Ivan, and Ayers, Paul
- Subjects
- *
THERMODYNAMICS , *DIVERGENCE theorem , *FUNCTIONALS , *MOLECULAR dynamics , *DENSITY functional theory - Abstract
We show that the statistical divergence measures associated with non-extensive thermodynamic entropy functions-specifically the Tsallis, Réyni, Sharma-Mittal, supraextensive, and H-divergences-are associated with the Hirshfeld atoms-in-molecules partitioning. This extends the treatment of Nalewajski and Parr (J Phys Chem A 109:3957-3959, 2005), (for the extensive Shannon entropy) to non-extensive entropy measures. It also extends the work of Heidar-Zadeh and Ayers (J Chem Phys 142(4):044107, 2015), (for divergence measures that are local density functionals) to non-local functionals. These results dramatically extend the mathematical framework that one can use for similarity-based atoms-in-molecules partitioning. [ABSTRACT FROM AUTHOR]
- Published
- 2017
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