Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms
Pablo Grobas Illobre, Margherita Marsili, Stefano Corni, Mauro Stener, Daniele Toffoli, Emanuele Coccia
Abstract
. The computational analysis tools presented in this article can be employed to help the interpretation of fast and ultrafast spectroscopies on molecular, supramolecular, and composite systems.
Topics & Concepts
Time-dependent density functional theoryExcited stateHOMO/LUMODensity functional theoryPhysicsElectronic structureElectronAtomic physicsChemistryMolecular physicsMoleculeQuantum mechanicsSpectroscopy and Quantum Chemical StudiesPhotochemistry and Electron Transfer StudiesAdvanced Chemical Physics Studies