NUS computational scientists have developed a new version of the density functional theory (DFT) to study nanoscale devices. Electronic devices are getting smaller and incorporating greater ...

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, ...

IntroductionLast time, we introduced the Hohenberg–Kohn theorem, which is the starting point of Density Functional Theory (DFT). What became clear there was the possibility that "the energy and ...

Density functional theory calculations predict that the new lead-free double perovskites A2LaAuCl6 with potassium, rubidium, ...

A new DFT study predicts that the lead-free fluoride double perovskites Rb₂AuCoF₆ and Rb₂AuRhF₆ combine visible-range band ...

In our series so far, we have progressed from the Hartree-Fock (HF) method to density functional theory (DFT), and further to ...

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 ...

A venerable strategy for approximating a system’s ground states has now been extended to accommodate its excited states. Density-functional theory (DFT) owes its name and utility to its central ...