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 ...

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.

Researchers swap nitrogen and boron into DNA to create analogues that are geometrically and electrostatically equivalent to ...

An international team has combined organic synthesis with predictive models to discover new functional materials that enhance ...