The Localized Active Space idea, and why it matters now The new method gaining attention builds on a framework known as the Localized Active Space approach, or LAS, which is designed to treat the most ...

Electrons in a pure-carbon material display properties that are reminiscent of those in heavy-element compounds. A model inspired by this link hints at how a single-element material can exhibit ...

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 ...