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 ...
Nature

Generalizing deep learning electronic structure calculation to the plane-wave basis

Deep neural networks capable of representing the density functional theory (DFT) Hamiltonian as a function of material structure hold great promise for revolutionizing future electronic structure ...
Nature

Machine learning and density functional theory

Over the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to be seen. Ryan ...
Phys.org

Density functional theory's self-interaction correction falters in transition metals, study finds

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
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, ...