Jensen-Shannon and Kullback-Leibler divergences as quantifiers of relativistic effects in neutral atoms

被引：15

作者：

Martin, A. L. ^{[1
]}

Lopez-Rosa, S. ^{[2
]}

Angulo, J. C. ^{[1
,3
]}

Antolin, J. ^{[3
,4
]}

机构：

[1] Univ Granada, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain

[2] Univ Seville, Dept Fis Aplicada 2, Escuela Tecn Super Ingn Edificac, E-41012 Seville, Spain

[3] Univ Granada, Inst Carlos Fis Teor & Computac 1, E-18071 Granada, Spain

[4] Univ Zaragoza, Dept Fis Aplicada, EINA, Zaragoza 50018, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 635卷

关键词：

FOCK WAVE-FUNCTIONS; ELECTRON CORRELATION; CROSS-ENTROPY; INFORMATION; SPACES; DENSITIES; PROFILES; DISTANCE; SYSTEMS; CHARGE;

D O I：

10.1016/j.cplett.2015.06.037

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Relativistic effects in neutral atoms are analyzed, on the basis of discrepancies between the Hartree-Fock and Dirac-Fock electron charge densities. In doing so, comparative density functionals are employed as quantifiers of dissimilarity among the above densities. A detailed analysis throughout the Periodic Table reveals the relevance not only of weightiness for the systems considered, but also of their shell structure. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：75 / 79

页数：5

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