原子密度函数：用量子化学方法分析的原子物理学计算
Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry
摘要：
这篇文章回顾了原子密度函数的一些发现，并讨论了从它们中读取化学信息的方法。首先建立了多组态Hartree-Fock方案中原子密度函数的表达式。球谐密度函数的内容和方法来恢复球对称性，在一般的开壳情况下进行处理。在几个例子中说明了密度函数的评价。在论文的第二部分，原子密度函数分析使用量子相似性措施。原子密度函数的比较表明是有用的，以获得物理和化学信息。最后，从信息论的概念，并通过密度函数的比较。特别地，基于Kullback-Leibler形式，构造了一个泛函，揭示了门捷列夫表中的周期性。最后，基于Kullback-Leibler表达式的被积函数构造了一个量子相似性度量，并以不同的方式恢复了周期性。
英文摘要：
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock scheme is established. The spherical harmonic content of the density function and ways to restore the spherical symmetry in a general open-shell case are treated. The evaluation of the density function is illustrated in a few examples. In the second part of the paper, atomic density functions are analyzed using quantum similarity measures. The comparison of atomic density functions is shown to be useful to obtain physical and chemical information. Finally, concepts from information theory are introduced and adopted for the comparison of density functions. In particular, based on the Kullback--Leibler form, a functional is constructed that reveals the periodicity in Mendeleev's table. Finally a quantum similarity measure is constructed, based on the integrand of the Kullback--Leibler expression and the periodicity is regained in a different way.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
