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

DOI

Data and code for the paper: On the electronic normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamicsIncludes 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 variablesCodes:- 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 histogramsPlots:-Includes plots from the paper and additional results in folder systemREADME - please read for further details

Identifier
DOI https://doi.org/10.5522/04/29959373.v1
Related Identifier HasPart https://ndownloader.figshare.com/files/57338915
Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/29959373
Provenance
Creator Cook, Lauren E. ORCID logo; Hele, Timothy J. H.
Publisher University College London UCL
Contributor Figshare
Publication Year 2025
Rights https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact researchdatarepository(at)ucl.ac.uk
Representation
Language English
Resource Type Dataset
Discipline Chemistry; Natural Sciences