Ring Polymer Surface Hopping: Incorporating Nuclear Quantum Effects into Nonadiabatic Molecular Dynamics Simulations

Keyphrases

• Molecular Dynamics Simulation 100%
• Non-equilibrium Molecular Dynamics 100%
• Polymer Surface 100%
• Nuclear Quantum Effects 100%
• Surface Hopping 100%
• Ring Polymer 100%
• Reflection Probability 33%
• Electronic Transitions 16%
• Coupling Model 16%
• Transmission Probability 16%
• Avoided Crossing 16%
• Tunneling Effect 16%
• Decoherence 16%
• Zero-point Energy 16%
• Fewest Switches Surface Hopping 16%
• Nonadiabatic Dynamics 16%
• Extended Phase Space 16%
• Nuclear Tunneling 16%
• Initial Momentum 16%
• Polymer Quantization 16%
• Nonadiabatic Dynamics Simulations 16%

Chemistry

• Molecular Dynamics 100%
• Electronic Transition 100%
• Phase Space 100%
• Computer Simulation 100%
• Zero-Point Electronic Energy 100%

Physics

• Molecular Dynamics 100%
• Quantization (Signal Processing) 100%
• Zero Point Energy 100%