Let the trajectories tell a quantum story: Post-entangling the SHARC scheme

29th International Conference on Photonic, Electronic, and Atomic Collisions

Ruiz, Pablo S.^1 ; Sola, Ignacio R.^1 ; González-Vázquez, Jesús^2

Facultad de CC. Químicas, Departamento de Química Física i, UCM, Madrid, Spain^1

Departamento de Químicas, Facultad de Ciencias, UAM, Madrid, Spain^2

关键词: Basis sets;    Classical-quantum;    Large system;    Nuclear dynamics;    Nuclear wave functions;    Quantum wave packets;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112028/pdf
DOI  :  10.1088/1742-6596/635/11/112028

来源: IOP

【 摘 要 】

A new method is proposed to perform Quantum Wave Packet Nuclear Dynamics on large systems, by making use of information obtained by Semi-Classical Quantum Dynamics. The key of the method resides in expressing the nuclear wave function of the system in a basis set determined by the positions of multiple trajectories at each time.