FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability
Leonardo Araújo, Caroline Lasser, Burkhard Schmidt
Abstract
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without using nonadiabatic coupling vectors and allows for numerical time integration with larger step sizes. The advantages of FSSH-2 are demonstrated by numerical experiments for five different model systems in one and two spatial dimensions with up to three electronic states.
Topics & Concepts
Surface hoppingAdiabatic processStatistical physicsCoupling (piping)Surface (topology)QuantumComputer scienceScheme (mathematics)PhysicsTopology (electrical circuits)MathematicsQuantum mechanicsMaterials scienceGeometryMathematical analysisCombinatoricsMetallurgySpectroscopy and Quantum Chemical StudiesQuantum Information and CryptographyMolecular spectroscopy and chirality