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 ...
AZOM

Density Functional Theory Applied to Optoelectronical Properties of Graphene

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...
C&EN

Machine learning helps density functional theory model molecules accurately

Trained on quantum data, a new model makes computations more accurate while keeping computer costs low ...