Poisoning density functional theory with benchmark sets of difficult systems
Tim Gould, Stephen G. Dale
Abstract
“Poison sets” introduced in this work specifically target failures of density functional approximations. They thereby offer insights into hard computational chemistry problems via novel benchmarking strategies.
Topics & Concepts
Benchmark (surveying)Range (aeronautics)Computer scienceSet (abstract data type)Density functional theorySeries (stratigraphy)Theoretical computer sciencePhysicsQuantum mechanicsMaterials scienceBiologyGeodesyPaleontologyComposite materialProgramming languageGeographyMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesCrystallography and molecular interactions