Visualizing and characterizing excited states from time-dependent density functional theory
John M. Herbert
Abstract
Relationships between TD-DFT visualization tools are explored, with an emphasis on characterizing charge separation between the excited electron and the hole.
Topics & Concepts
Excited stateDelocalized electronDensity functional theoryExcitonAtomic orbitalCategorical variableStatistical physicsCharge (physics)ElectronPhysicsAtomic physicsChemistryQuantum mechanicsComputer scienceMachine learningPhotochemistry and Electron Transfer StudiesElectrochemical Analysis and ApplicationsMolecular Junctions and Nanostructures