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The information content of the conditional pair probability

Abstract:

Here two information theory measurements of the conditional pair probability are employed: the Shannon entropy and the Kullback-Leibler divergence from the homogeneous electron gas reference. Using these tools, the potentiality to predict the atomic shell structure of noble gases is explored. The results yielded by these measurements are compared with those obtained by employing the Electron Localization Function. It is found that both information measurements are capable to recover the noble gas atom shell structure, and that the Kullback-Leibler divergence and the ELF predict comparable values for the atomic shell populations and radii.