Supplementary Material for 'On the electronic path integral normal modes of the Meyer–Miller–Stock–Thoss representation of nonadiabatic dynamics'

DOI

Here, we provide additional algebra and figures for the investigation into Meyer–Miller Stock–Thoss (MMST) electronic normal modes. In Section I, we provide the derivation of the correlation function (CF) used in the calculations, the partition function and sampling and proof that the CF should be real. In Section II, we show symmetric potential matrix results for the C11(t) correlation function, the conservation of the quantum Boltzmann distribution (QBD) and energy for a single trajectory and QBD conservation for an ensemble of trajectories for both 8 and 4 bead calculations. For the asymmetric potential tested in the main manuscript, we present the corresponding 4 bead results as listed above for the symmetric potential. We additionally present the convergence of the ensemble calculation with increasing number of trajectories for different truncations of beads/normal modes using 8 beads. We also show distributions of alternative metrics based on MMST variables and normal modes of these, including electronic populations and populations of state 1, where we also find no constraint on the higher normal modes.

Identifier
DOI https://doi.org/10.5522/04/30800840.v1
Related Identifier HasPart https://ndownloader.figshare.com/files/60135674
Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/30800840
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 Figure; Image
Discipline Chemistry; Natural Sciences