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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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DataCite Commons2025-10-29 更新2026-05-07 收录
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https://rdr.ucl.ac.uk/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<br>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<br>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<br>Plots:-Includes plots from the paper and additional results in folder system<br>README - please read for further details
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University College London
创建时间:
2025-10-29
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