Perspective on density functional theory

TL;DR

This paper reviews the successes and limitations of density functional theory (DFT), highlighting recent progress and ongoing challenges in its application to chemistry and materials science.

Contribution

It provides a comprehensive overview of recent advancements and persistent issues in DFT, emphasizing the need for improved accuracy and efficiency.

Findings

DFT is widely used due to low computational cost and useful accuracy.

Current limitations include failures for strongly correlated systems and slow performance for liquids.

Recent progress has been made, but significant challenges remain in improving DFT.

Abstract

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: Too many approximations, failures for strongly correlated systems, too slow for liquids, etc. This perspective reviews some recent progress and ongoing challenges.