Physical Review Letters · 2001 · 153 citations · 43 references
Natural SciencesPhysicsComputational PhysicsQuantum MechanicsTheoretical PhysicsComputational Quantum MechanicsParticle-based SimulationQuantum DynamicsQuantum SimulationReaction Mechanism ModelingRelativistic Quantum MechanicsHamiltonian SimulationMixed Quantum-classical DynamicsQuantum Mechanics Modeling
A novel solution to the quantum backreaction problem in a mixed quantum-classical simulation is provided using the Bohmian interpretation of quantum mechanics. The Bohmian backreaction is unique, computationally simple, features reaction channel branching, and easily gives the full classical limit. The Bohmian quantum-classical method is illustrated by application to a model of O2 interacting with a Pt surface.
43
Molecular dynamics with electronic transitions
John C. Tully · The Journal of Chemical Physics · 1990 · 4K citations
Time-dependent approach to semiclassical dynamics
Eric J. Heller · The Journal of Chemical Physics · 1975 · 1.6K citations