Quantum Stress Focusing in Descriptive Chemistry

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.

5 pages, 2 figures

References in corpus (5)

• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Time-dependent electron localization function
• Quantum many-body dynamics in a Lagrangian frame: I. Equations of motion and conservation laws
• Quantum many-body dynamics in a Lagrangian frame: II. Geometric formulation of time-dependent density functional theory
• Time-dependent deformation functional theory

Cited by in corpus (16)

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• Theoretical study of lithium clusters by electronic stress tensor
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• Electronic stress tensor of the hydrogen molecular ion: Comparison between the exact wave function and approximate wave functions using Gaussian basis sets
• Bonds, lone pairs, and shells probed by means of on-top dynamical correlations
• Exchange energies with forces in density-functional theory
• Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor
• A local tensor that unifies kinetic energy density and vorticity dependent exchange-correlation functionals
• Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy
• Electronic stress tensor analysis of hydrogenated palladium clusters
• Theoretical Study of Lithium Ionic Conductors by Electronic Stress Tensor Density and Electronic Kinetic Energy Density
• Theoretical study of atoms by the electronic kinetic energy density and stress tensor density
• Quantum stress in chaotic billiards
• Energy density and stress fields in quantum systems