Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of ...

Identifying alloy properties can be expensive and time-consuming. Experiments involving alloys often require a number of ...

In practice, DFT calculations involve approximating the exchange-correlation energy, a complex component of the total energy, through various functionals. These approximations, while not exact, allow ...

Researchers typically will use a method known as density functional theory (DFT) to explore electronic ... by applying machine learning to their calculations. But it's not much help in figuring ...