High-throughput first-principles calculations using Density Functional Theory (DFT) are finding wide use for screening over candidate materials for a variety of potential applications 1,2,3. Such ...

Green energy and a circular economy are some of the key paradigms that our human society needs to realize in the next few decades. This implies that we need to give up on the combustion of fossil ...

The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research, such as drug design and energy storage. However, the lack of a ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, ...

A new computational method extracts electronic band structures from finite, imperfect, and curved nanomaterials, linking nano ...