Quantum Stress Focusing in Descriptive Chemistry

Date
Authors
Tao, Jianmin
Vignale, Giovanni
Tokatly, I. V.
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Description
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.
Comment: 5 pages, 2 figures
Keywords
Condensed Matter - Materials Science
Citation
Collections