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 ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

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, ...

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, ...