Nature

Density Functional Theory Applications in Molecular and Quantum Systems

Density functional theory (DFT) has become the cornerstone of modern computational chemistry and condensed-matter physics by providing a practical route to compute the electronic structure of atoms, ...
Nature

Density Functional Theory Applications in Crystal Optoelectronics

Density Functional Theory (DFT) has emerged as a cornerstone in the design and understanding of crystalline materials for optoelectronic applications. By solving the many-electron problem through an ...
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 ...