Localized Orbital Description of Electronic Structure

TL;DR

This paper introduces a versatile method for constructing localized orbitals that effectively describe electronic structures across various systems, revealing decay behaviors and enabling polarization analysis within density functional theory.

Contribution

The paper presents a novel, simple approach for localized orbital construction applicable to metals, insulators, and molecules, enhancing electronic structure analysis.

Findings

Exponential decay in insulators' localized orbitals

Power-law decay in metals' localized orbitals

Application to diverse materials including metals, insulators, and molecules

Abstract

We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit exponential behavior for insulators and power law for metals. While these orbitals provide a clear description of bonding, they can be also used to determine polarization of insulators. Within density functional theory, we illustrate applications of this method to crystalline Aluminium, Copper, Silicon, PbTiO$_3$ and molecules such as ethane and diborane.