2026-07-21T14:11:04Z https://api.figshare.com/v2/oai
oai:figshare.com:article/29959373 2025-10-29T12:39:39Z category_25267 category_25258 portal_549 item_type_3 month_year_10_2025
10.5522/04/29959373.v1 https://figshare.com/articles/dataset/Code_and_Data_On_the_path_integral_electronic_normal_modes_of_the_MMST_representation_of_nonadiabatic_dynamics/29959373 https://ndownloader.figshare.com/files/57338915 Cook, Lauren E. Lauren E. Cook 0009-0003-8242-8237 Hele, Timothy J. H. Timothy J. H. Hele <![CDATA[Code and Data: On the path integral electronic normal modes of the MMST representation of nonadiabatic dynamics]]> Theoretical quantum chemistry Computational chemistry Nonadiabatic dynamics MMST normal modes electronic 2025-10-29 2025-11-27 Dataset 2025 University College London 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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