Density functional theory's self-interaction correction falters in transition metals, study finds
Tuesday, March 11, 2025 - 16:04
in Physics & Chemistry
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, it suffers from a well-known flaw called self-interaction error. A recent study has identified a new area where a correction for this error breaks down.