Quantum Pressure Focusing in Solids: A Reconstruction from Experimental Electron Density

TL;DR

This paper introduces a method to reconstruct and visualize the distribution of quantum pressure within solids from experimental electron density, revealing quantum effects and chemical bonding features.

Contribution

A novel approach using density functional theory to map quantum pressure in solids from experimental data, visualized through the IQPF indicator.

Findings

IQPF reveals regions of pressure concentration and depletion.

The method captures quantum effects from kinetic, exchange, and correlation contributions.

Provides clear visualization of chemical bond features in various crystals.

Abstract

We present an approach for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, we obtain the spatial inner-crystal map of the quantum pressure. The results are visualized via the indicator of quantum pressure focusing (IQPF) which reveals the regions where the pressure is concentrated or depleted due to the quantum effects. IQPF contains all quantum electron shell structure-forming contributions resulting from kinetic, exchange and correlation effects, and presents a clear picture of the chemical bond features in crystals with different type of bonding mechanisms.