Fisher and Jensen-Shannon divergences: Quantitative comparisons among distributions. Application to position and momentum atomic densities

被引:46
作者
Antolin, J. [2 ,3 ]
Angulo, J. C. [1 ,3 ]
Lopez-Rosa, S. [1 ,3 ]
机构
[1] Univ Granada, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain
[2] Univ Zaragoza, EUITIZ, Dept Fis Aplicada, Zaragoza 50018, Spain
[3] Univ Granada, Inst Carlos Fis Teor & Computac 1, E-18071 Granada, Spain
关键词
atomic structure; entropy; QUANTUM SIMILARITY; INFORMATION-THEORY; STATISTICAL ESTIMATION; MOLECULAR SIMILARITY; HARTREE-FOCK; ENTROPY; COMPLEXITY; MECHANICS; CHARGE;
D O I
10.1063/1.3078050
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
The Fisher divergence (FD) and Jensen-Shannon divergence (JSD) are used in this work with the aim of providing quantitative measures of the discrepancies between two arbitrary D-dimensional distribution functions, the FD being of local character and the JSD of global one. In doing so, the concepts of Fisher information and Shannon entropy associated to a distribution are the essential quantities for building up these comparative functionals. This kind of relative measures are here applied to the study of the one-particle densities in both conjugated spaces (position and momentum) of neutral atoms, discussing the results as compared to those provided by other previous functional measures. It is clearly shown how these divergences provide relevant information on the atomic shell structure, up to a level which depends on the considered space and measure.
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页数:8
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