Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"

DOI

This data set is supplementary to the article "Fractional charging of electronically open molecules: An explicit projection operator aproach" (J. Chem. Phys. 162, 094108 (2025). doi: https://doi.org/10.1063/5.0251855).

This data set contains the geometry file (.xyz), input (.inp) and output (.out) file, and Python scripts (.py) to reproduce the results of the related publication.

This data set contains:

The geometry specification (geometry.xyz) for a benzene molecule physisorbed on a graphene sheet consisting of 150 carbon atoms. An input file for the eT electronic structure program (eT.inp) and a corresponding output (eT.mo_information.out) to calculate orbital energies. Python scripts (.py) to reproduce the results of the related publication. This includes calculating and plotting the fractional charging of the benzene molecule in the presence of the graphene sheet.

The fractional charging is calculated using two perturbative methods: Damped response theory and Redfield theory. The equations determining the fractional charging are derived and discussed in the related publication.

eT, 2.0.0 (development branch)

Python, 3.10.6

Identifier
DOI https://doi.org/10.18710/6DX8IK
Related Identifier IsCitedBy https://doi.org/10.1063/5.0251855
Metadata Access https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18710/6DX8IK
Provenance
Creator Sannes, Bendik Støa (ORCID: 0009-0000-7797-336X); Pedersen, Jacob ORCID logo; Høyvik, Ida-Marie ORCID logo
Publisher DataverseNO
Contributor Høyvik, Ida-Marie; NTNU – Norwegian University of Science and Technology; Sannes, Bendik Støa; Pedersen, Jacob
Publication Year 2025
Funding Reference The Research Council of Norway 325574
Rights CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess true
Contact Høyvik, Ida-Marie (NTNU – Norwegian University of Science and Technology)
Representation
Resource Type Molecular geometry; Dataset
Format text/plain; text/x-python; application/octet-stream; chemical/x-xyz
Size 4633; 2833; 11819; 3017640; 8865; 7159; 5503; 5796
Version 2.0
Discipline Chemistry; Natural Sciences