Generalized quantum similarity in atomic systems: A quantifier of relativistic effects

A.L. Martín, J.C. Angulo, J. Antolín and S. López-Rosa

Physica A: Statistical Mechanics and its Applications, 2017, vol. 467, issue C, 315-325

Abstract: Quantum similarity between Hartree–Fock and Dirac–Fock electron densities reveals the depth of relativistic effects on the core and valence regions in atomic systems. The results emphasize the relevance of differences in the outermost subshells, as pointed out in recent studies by means of Shannon-like functionals. In this work, a generalized similarity functional allows us to go far beyond the Shannon-based analyses. The numerical results for systems throughout the Periodic Table show that discrepancies between the relativistic and non-relativistic descriptions are patently governed by shell-filling patterns.

Keywords: Quantum similarity; Kullback–Leibler and Jensen–Shannon divergence measures; Atomic shell-structure; Hartree–Fock and Dirac–Fock radial densities (search for similar items in EconPapers)
Date: 2017
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:467:y:2017:i:c:p:315-325

DOI: 10.1016/j.physa.2016.09.060

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