XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Generalized Quantum Similarity Index: a comparative density functional enclosing orbital short- and long-range behaviors
Juan Carlos Angulo
Departamento de Fisica Atomica, Molecular y Nuclear, and Instituto Carlos I de Fisica Teorica y Computacional, Universidad de Granada, E-18071 Granada (Spain)
A Generalized Quantum Similarity Index is defined, quantifying the similarity among density functions. The generalization includes, as new features (i) comparison among an arbitrary number of functions, (ii) its ability to modify the relative contribution of different regions within the domain, and (iii) the possibility of assigning different weights to each function according to its relevance on the comparative procedure. The similarity among atomic one-particle densities in both conjugated spaces, and neutral–cation similarity in ionization processes are analyzed. The results are interpreted attending to shell-filling patterns, and also in terms of experimentally accessible quantities of relevance in ionization processes.


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