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arXiv · 0801.2117

Quantum Stress Focusing in Descriptive Chemistry

Jianmin Tao·Giovanni Vignale·I. V. Tokatly
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Abstract

We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs and lone electron pairs, may be described in terms of {\it quantum stress focusing}, i.e. the spontaneous formation of high-pressure regions in an electron gas. This description subsumes previous mathematical constructions, such as the Laplacian of the density and the electron localization function, and provides a new tool for visualizing chemical structure. We also show that the full stress tensor, defined as the derivative of the energy with respect to a local deformation, can be easily calculated from density functional theory.

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Jianmin Tao, Giovanni Vignale, I. V. Tokatly. 2008-01-14. Quantum Stress Focusing in Descriptive Chemistry. https://doi.org/10.1103/physrevlett.100.206405

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