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 ...

This is likely due to the complexity of the circuit, which must accommodate run-time choice of many and large non-power-of-two transforms, requiring multiple radices for efficient DFT calculation.

Understanding hBN epitaxial growth on Ru(0001) through DFT and microkinetic modeling highlights key mechanisms and the impact ...

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 ...