Real-Time Dynamics and Detailed Balance in Ring Polymer Surface Hopping: The Impact of Frustrated Hops

Keyphrases

• Dynamic Balance 100%
• Detailed Balance 100%
• Polymer Surface 100%
• Real-time Dynamics 100%
• Surface Hopping 100%
• Ring Polymer 100%
• Proper Treatment 40%
• Molecular Dynamics Simulation 20%
• Energy Conservation 20%
• Energy Balance 20%
• Reaction Conditions 20%
• Tunneling 20%
• Non-equilibrium Molecular Dynamics 20%
• Forbidden Transitions 20%
• Avoided Crossing 20%
• Langevin Dynamics 20%
• Quantum System 20%
• Zero-point Energy 20%
• Nuclear Quantum Effects 20%
• Boltzmann Population 20%
• Reaction Regime 20%
• Quantum Boltzmann 20%

Chemistry

• Real-Time Dynamics 100%
• Molecular Dynamics 50%
• Zero Point Energy 50%