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...

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Bibliographic Details
Published inarXiv.org
Main Author Ashida, Sohei
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 27.12.2021
Subjects
Antisymmetry
Eigenvectors
Electrons
Mathematics - Mathematical Physics
Physics - Mathematical Physics
Physics - Quantum Physics
Upper bounds
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.2112.09521