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费希尔散度和詹森-香农散度:分布之间的定量比较。在位置和动量原子密度中的应用。

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

作者信息

Antolín J, Angulo J C, López-Rosa S

机构信息

Departamento de Fisica Aplicada, EUITIZ, Universidad de Zaragoza, 50018-Zaragoza, Spain.

出版信息

J Chem Phys. 2009 Feb 21;130(7):074110. doi: 10.1063/1.3078050.

Abstract

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.

摘要

在本工作中使用了费希尔散度(FD)和詹森 - 香农散度(JSD),目的是提供两个任意D维分布函数之间差异的定量度量,FD具有局部性质,而JSD具有全局性质。在此过程中,与分布相关的费希尔信息和香农熵的概念是构建这些比较泛函的基本量。这种相对度量在此应用于中性原子共轭空间(位置和动量)中单粒子密度的研究,并将结果与其他先前的泛函度量所提供的结果进行比较。清楚地表明了这些散度如何提供有关原子壳层结构的相关信息,其程度取决于所考虑的空间和度量。

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