Guidelines for robust and reproducible point defect simulations in crystals
Alexander G. Squires, Seán R. Kavanagh, Aron Walsh, David O. Scanlon
Topics & Concepts
Consistency (knowledge bases)SupercellPoint (geometry)Computer scienceCrystallographic defectRepresentation (politics)Materials scienceComputational modelFocus (optics)ComputationComputational sciencePerspective (graphical)Material propertiesKey (lock)NanotechnologyCharacterization (materials science)Statistical physicsReliability (semiconductor)Robustness (evolution)Electronic structureSpin (aerodynamics)Engineering physicsDissipationMachine Learning in Materials ScienceAdvancements in Solid Oxide Fuel CellsElectronic and Structural Properties of Oxides