Benchmarking non-adiabatic quantum dynamics using the molecular Tully models
Sandra Gómez, K. Eryn Spinlove, Graham A. Worth
Abstract
Multiple Spawning (AIMS) method alongside TSH. The three systems present different deactivation pathways after excitation to their ππ* bright states. When comparing DD-vMCG to AIMS and TSH, we obtain crucial differences in some cases, for which an explanation is provided by the classical nature and the chosen initial conditions of the TSH simulations.
Topics & Concepts
Adiabatic processBenchmarkingFulveneGaussianPhysicsQuantum dynamicsMolecular dynamicsQuantumDynamics (music)Statistical physicsComputational chemistryChemistryQuantum mechanicsPhotochemistryMarketingAcousticsBusinessSpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chiralityAdvanced Chemical Physics Studies