Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics
Evaristo Villaseco Arribas, Patricia Vindel-Zandbergen, Saswata Roy, Neepa T. Maitra
Abstract
auxiliary trajectories in evaluating the electron-nuclear correlation terms, (2) the approximation of using these terms within surface-hopping and Ehrenfest frameworks, and (3) the relevance of the exact conditions of zero population transfer away from nonadiabatic coupling regions and total energy conservation. Dynamics through the three-state conical intersection in the uracil radical cation as well as polaritonic models in one dimension are studied.
Topics & Concepts
FactorizationQuantumCoupling (piping)TrajectoryQuantum dynamicsDynamics (music)PhysicsStatistical physicsQuantum mechanicsClassical mechanicsMathematicsMaterials scienceAlgorithmMetallurgyAcousticsSpectroscopy and Quantum Chemical StudiesQuantum Information and CryptographyMolecular spectroscopy and chirality