Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

Subsystem density‐functional theory (subsystem DFT) has developed into a powerful
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …

Density functional theory (DFT) has become ubiquitous for chemical applications in research
and in education. The exact functional at the foundation of DFT is unfortunately unknown …

This article is a rough, quirky overview of both the history and present state of the art of
density functional theory. The field is so huge that no attempt to be comprehensive is made …

Abstract Machine learning (ML) methods have recently been increasingly widely used in
quantum chemistry. While ML methods are now accepted as high accuracy approaches to …

We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-
dense regime (rs≡(3/4 π n) 1/3 a 0-1= 1.0–40.0 and Θ≡ T/TF= 0.0625–8.0) using restricted …

Machine learning (ML) is an increasingly popular statistical tool for analyzing either
measured or calculated data sets. Here, we explore its application to a well‐defined physics …

The vast majority of literature in the chemical sciences describes fundamental chemical and
physical phenomena using scalar measures, such as the energy, even though many …

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a
lower cost scaling than the prevailing Kohn–Sham DFT, which is increasingly desired for …

Density functional calculations on atoms are often used for determining accurate initial
guesses as well as generating various types of pseudopotential approximations and efficient …