Quantum Stress Focusing in Descriptive Chemistry
Materials Science
2009-11-13 v1
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.
Cite
@article{arxiv.0801.2117,
title = {Quantum Stress Focusing in Descriptive Chemistry},
author = {Jianmin Tao and Giovanni Vignale and I. V. Tokatly},
journal= {arXiv preprint arXiv:0801.2117},
year = {2009}
}
Comments
5 pages, 2 figures