Nature

Computational predictions of energy materials using density functional theory

In 1929, the physicist Paul Dirac wrote, “The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the ...
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, ...
Nature

Density Functional Theory and Electronic Structure Calculations

Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...