A “gold standard” for computational materials science codes
For the past few decades, physicists and materials scientists around the world have been busy developing computer codes that simulate the key properties of materials, and they can now choose from a whole family of such tools, using them to publish tens of thousands of scientific articles per year. These codes are typically based on density-functional theory (DFT), a modelling method that uses several approximations to reduce the otherwise mind-boggling complexity of calculating the behavior of each individual electron according to the laws of quantum mechanics. The ...














