Nonadiabatic Dynamics with the Mapping Approach to Surface Hopping (MASH)
Jeremy O. Richardson, Joseph E. Lawrence, Jonathan R. Mannouch
Abstract
The mapping approach to surface hopping (MASH) combines the rigor of quasiclassical mapping approaches with the pragmatism of surface hopping to obtain a practical trajectory-based method for simulating nonadiabatic dynamics in molecular systems. In this review, we outline the derivation of MASH, prove a number of important properties that ensure its reliability, and illustrate its accuracy for computing nonadiabatic rate constants as well as ultrafast photochemical dynamics.
Topics & Concepts
Surface hoppingSurface (topology)TrajectoryStatistical physicsUltrashort pulseMolecular dynamicsReliability (semiconductor)PhysicsMathematicsQuantum mechanicsLaserGeometryPower (physics)Spectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesCold Atom Physics and Bose-Einstein Condensates