Codes used in this work:

1. DFT calculations - GPAW (https://gpaw.readthedocs.io/)
2. Transmission functions, cRPA, GW, ED solver - qtpyt (https://pypi.org/project/qtpyt/)
3. R-DMFT - EDIpack (https://data.mendeley.com/datasets/2hxhw9zjg9/1)
4. Cube file visualization - vmd (https://www.ks.uiuc.edu/Research/vmd/)

Organization of folders:

The folders are separated by the molecule of interest. Within each molecule folder you will find "dft", "ed" and "dmft" folders which contain all the input files required for a DFT calculation using GPAW, transmission calculations using qtpyt and the DMFT calculations. These scripts are required to produce the data in the paper and hence isn't provided in an explicit "Fig#" folder. All other data is provided in a "Fig#" folder.

In order to understand the sequence in which various input scripts are run, a "job.sh" file is also provided in the relevant folder. To avoid bloating the dataset with copies, the job files and python script files are only provided in the "pentadienyl" folder because the same files apply to the "benzyl" case.