Quantum Stress Focusing in Descriptive Chemistry

2008/01/14 by Jianmin Tao, Giovanni Vignale, I. V. Tokatly
Chemical Engineering · Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Chemical bond #Crystallography and molecular interactions #Deformation (meteorology) #Density functional theory #Electron #Electron density #Function (biology) #Laplace operator #Mathematics #Molecule #Physics #Pure mathematics #Quantum #Quantum chemistry #Quantum mechanics #Stress (linguistics) #Tensor (intrinsic definition) #Theoretical physics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.100.206405

5 pages, 2 figures

arxiv created 2008/01/14 · openalex publication_date 2008/05/22 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

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 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.

Citations

• Generalized Gradient Approximation Made Simple
• Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
• Time-dependent electron localization function
• Quantum-mechanical theory of stress and force
• A simple measure of electron localization in atomic and molecular systems
• Self-Consistent Equations Including Exchange and Correlation Effects