PyQED is an open-source Python package designed for the numerical simulation of strongly coupled elec-tron-nuclear quantum dynamics,in particular,conical intersection dy-namics.Besides conventional nona-diabatic wavep...PyQED is an open-source Python package designed for the numerical simulation of strongly coupled elec-tron-nuclear quantum dynamics,in particular,conical intersection dy-namics.Besides conventional nona-diabatic wavepacket dynamics methods based on the Born-Huang representation and mixed quantum-classical Ehrenfest dynamics,PyQED implements the geometric quantum dynamics based on the local diabatic representation,which provides a numerically exact framework for nonadiabatic quantum molecular dynamics.It differs from the conven-tional Born-Huang representation in that all non-Born-Oppenheimer effects are accounted for by a single electronic overlap matrix between adiabatic states,therefore removing the sin-gular derivative couplings.The complete workflow for ab initio modeling of conical intersec-tion dynamics is illustrated through the internal conversion dynamics in the H_(3)^(+)cation.PyQED provides a powerful and user-friendly computational platform for first-principles quantum dynamics,with applications to photochemical and photophysical processes.展开更多
基金supported by the National Natural Sci-ence Foundation of China(Nos.22473090 and 92356310).
文摘PyQED is an open-source Python package designed for the numerical simulation of strongly coupled elec-tron-nuclear quantum dynamics,in particular,conical intersection dy-namics.Besides conventional nona-diabatic wavepacket dynamics methods based on the Born-Huang representation and mixed quantum-classical Ehrenfest dynamics,PyQED implements the geometric quantum dynamics based on the local diabatic representation,which provides a numerically exact framework for nonadiabatic quantum molecular dynamics.It differs from the conven-tional Born-Huang representation in that all non-Born-Oppenheimer effects are accounted for by a single electronic overlap matrix between adiabatic states,therefore removing the sin-gular derivative couplings.The complete workflow for ab initio modeling of conical intersec-tion dynamics is illustrated through the internal conversion dynamics in the H_(3)^(+)cation.PyQED provides a powerful and user-friendly computational platform for first-principles quantum dynamics,with applications to photochemical and photophysical processes.
