Diet approach to DFT benchmarking
Self-confessed grumpy physicist calls on developers to stop focusing on molecules and start thinking about solids
Preliminary benchmarking of density functional theory (DFT) methods no longer needs to take as long. So says Tim Gould, of Griffith University in Australia, who has developed three diet subsets of a well-known molecular database. These systems can accurately rank DFT methods with fewer computational resources than comprehensive benchmarking. Gould hopes they will help efforts towards benchmarking solid-state methods, by using datasets that are more comparable to solid-state systems.