Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
Nick Gerrits, Egidius W. F. Smeets, Stefan Vuckovic, A.D. Powell., Katharina Doblhoff-Dier, Geert–Jan Kroes
Abstract
+ Al(111) barrier height to be functional driven. Our results also suggest the possibility to compute potential energy surfaces for the difficult-to-treat systems with computationally cheap nonself-consistent calculations in which a hybrid functional is applied to a GGA density.
Topics & Concepts
Density functional theoryWork (physics)MoleculeHybrid functionalOrbital-free density functional theoryFunction (biology)Range (aeronautics)Computational chemistryStatistical physicsMetalSurface (topology)Gas phasePotential energy surfaceChemistryChemical physicsPhysicsMaterials scienceQuantum mechanicsThermodynamicsMathematicsGeometryEvolutionary biologyBiologyComposite materialOrganic chemistryAdvanced Chemical Physics StudiesCatalytic Processes in Materials ScienceMolecular Junctions and Nanostructures