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arXiv · 2112.09521

Upper bounds of local electronic densities in molecules

Sohei Ashida
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Abstract

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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Sohei Ashida. 2021-12-27. Upper bounds of local electronic densities in molecules. https://doi.org/10.14492/hokmj%2F2021-577

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