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We propose an 'automatic' approach to analyze the results of the on-the-flytrajectory surface hopping simulation on the multi-channel nonadiabaticphotoisomerization dynamics by considering the trajectory similarity and theconfiguration similarity. We choose a representative system phytochromobilinchromophore model to illustrate the analysis protocol. After a large number oftrajectories are obtained, it is possible to define the similarity of differenttrajectories by the Fr\'echet distance and to employ the trajectory clusteringanalysis to divide all trajectories into several clusters. Each cluster inprinciple represents a photoinduced isomerization reaction channel. This ideaprovides an effective approach to understand the branching ratio of themulti-channel photoisomerization dynamics. For each cluster the dimensionalityreduction is employed to understand the configuration similarity in thetrajectory propagation, which provides the understanding of the major geometryevolution features in each reaction channel. The results show that thisanalysis protocol not only assigns all trajectories into differentphotoisomerization reaction channels, but also extracts the major molecularmotion without the requirement of the pre-known knowledge of the activephotoisomerization site. As a side product of this analysis tool, we can alsoeasily to find the so-called 'typical' or 'representative' trajectory for eachreaction channel.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Analysis of Trajectory Similarity and Configuration Similarity in  On-the-Fly Surface-Hopping Simulation on Multi-Channel Nonadiabatic  Photoisomerization Dynamics