Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

Abstract

Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

References in corpus (2)

• Hybrid Quantum-Classical Master Equations
• Quantum coherence control of solid-state charge qubit by means of a suboptimal feedback algorithm

Cited by in corpus (2)

• New Phase Space Formulations and Quantum Dynamics Approaches
• Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces