Total energy density as an interpretative tool

TL;DR

This paper introduces a clear formulation of total energy density in density-functional theory, enhancing the interpretation of energy and electronic structure changes during chemical and structural transformations.

Contribution

It provides a novel, unambiguous definition of total energy density for better analysis within density-functional theory, supplementing existing interpretative tools.

Findings

Enables clearer interpretation of energy changes during reactions

Augments existing methods like electron density and Kohn-Sham energy density

Facilitates analysis of structural transformations

Abstract

We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural transformations and chemical reactions, augmenting the present use of electron density changes and changes in the Kohn-Sham local density of states and Kohn-Sham energy density.