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

Research paper by Wei Feng, Luting Xu, Xin-Qi Li, Weihai Fang, YiJing Yan

Indexed on: 24 Mar '14Published on: 24 Mar '14Published in: Physics - Chemical Physics


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.