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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资源简介:
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
创建时间:
2025-10-29



