分子中局部电子密度的上界

IF 0.6 4区数学 Q3 MATHEMATICS

Hokkaido Mathematical Journal Pub Date : 2023-10-01 DOI:10.14492/hokmj/2021-577

Sohei ASHIDA

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引用次数: 0

摘要

电子哈密顿量的本征函数通过分子密度的局部分布来决定分子的稳定结构和动力学。本文给出了这类密度局部分布的先验上界。束缚意味着由于电子之间的斥力，电子的集中是被禁止的。由本征函数的不对称引起的单电子密度和双电子密度之间的关系在证明中起着至关重要的作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Upper bounds of local electronic densities in molecules

The eigenfunctions of electronic Hamiltonians determine the stable structures and dynamics of molecules through the local distributions of their densities. In this paper an a priori upper bound for such local distributions of the densities is given. The bound means that concentration of electrons is prohibited due to the repulsion between the electrons. A relation between one-electron and two-electron densities resulting from the antisymmetry of the eigenfunctions plays a crucial role in the proof.

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来源期刊

Hokkaido Mathematical Journal MATHEMATICS-

CiteScore

1.00

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： The main purpose of Hokkaido Mathematical Journal is to promote research activities in pure and applied mathematics by publishing original research papers. Selection for publication is on the basis of reports from specialist referees commissioned by the editors.