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Code and Data: On the path integral electronic normal modes of the MMST representation of nonadiabatic dynamics

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https://figshare.com/articles/dataset/Code_and_Data_On_the_path_integral_electronic_normal_modes_of_the_MMST_representation_of_nonadiabatic_dynamics/29959373
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Data and code for the paper: On the electronic normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics Includes data for 4 bead and 8 bead results for a symmetrical and asymmetrical potential matrix for: - C_11 correlation function - Boltzmann conservation C_I1 correlation function - Single trajectory results - Histogram for nuclear ring-polymer variable normal modes and normal modes of electronic position - Histograms for electronic total population, electronic state 1 population, radius of electronic state 1 population and normal modes of these - Histogram of total electronic population and state 1 population calculated from normal modes of MMST variables Codes: - Code for correlation functions (ensemble and single trajectory) and input file - Code for nuclear histogram data creation - Code for electronic histogram data creation - Code for plotting correlation functions - Code for plotting histograms Plots: -Includes plots from the paper and additional results in folder system README - please read for further details
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2025-10-29
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