Quantum Stress Focusing in Descriptive Chemistry

TL;DR

This paper introduces quantum stress focusing as a novel way to visualize and understand chemical structures by analyzing high-pressure regions in electron gases, unifying previous methods and leveraging density functional theory.

Contribution

It presents quantum stress focusing as a new conceptual framework for descriptive chemistry, connecting it with existing mathematical tools and demonstrating its computational accessibility.

Findings

Quantum stress focusing describes atomic shells and electron pairs.

The method unifies previous mathematical approaches.

Full stress tensor can be computed from density functional theory.

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.