Time-dependent density functional theory: Past, present, and future

TL;DR

This paper reviews the broad scope of time-dependent density functional theory (TDDFT), highlighting its applications beyond excited state energies, discussing challenges in improving prediction accuracy across various properties.

Contribution

It provides a comprehensive overview of TDDFT's scope, applications, and challenges, emphasizing its potential for diverse property predictions beyond traditional excited state calculations.

Findings

TDDFT is widely used for excited state energies in quantum chemistry.

The scope of TDDFT extends to predicting many other properties.

Challenges remain in achieving accurate predictions for these properties.

Abstract

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope, and yields predictions for many more properties. We discuss some of the challenges involved in making accurate predictions for these properties.