Density functional theory

TL;DR

Density functional theory (DFT) is a fundamental computational approach in physics, chemistry, and engineering for electronic properties, with numerous software tools making its application accessible without deep theoretical knowledge.

Contribution

This paper provides a minimal overview of DFT fundamentals, its relation to observable properties, and highlights recent advanced applications.

Findings

DFT is crucial for electronic structure calculations.

Various software packages facilitate DFT applications.

DFT connects theoretical models to observable properties.

Abstract

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for first-principles electronic structure calculation are now available. Their sophisticated interfaces allow users to apply DFT to actual systems, even without knowing the theory. It is hence becoming more and more important to recall the fundamentals of how DFT enables accurate calculations. This article attempts to provide such knowledge with a minimal overview of DFT -- its basic foundation, relations to observable electronic and nuclear dynamical properties, and some of its cutting-edge applications.