Nature

Extended Time-Dependent Density Functional Theory for Multibody Densities

The Nature Index 2025 Research Leaders — previously known as Annual Tables — reveal the leading institutions and countries/territories in the natural and health sciences, according to their output in ...
Nature

Origins of Electromagnetic Radiation from Spintronic Terahertz Emitters: A Time-Dependent Density Functional Theory plus Jefimenko Equations Approach

The Nature Index 2025 Research Leaders — previously known as Annual Tables — reveal the leading institutions and countries/territories in the natural and health sciences, according to their output in ...
C&EN

Machine learning helps density functional theory model molecules accurately

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...
Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...