GitHub repo for code pertaining the Deloitte's Quantum Climate Challenge 2023.
The code is presented as Jupyter Notebooks, Python scirpts and the data as comma-separated value (CSV) files.
All PySCF classical benchmarks are provided in the PySCF_calculations.ipynb notebook. The VQE simulations and hardware experiments are provided in the VQE_calculations.ipynb notebook and the real_hw_*.py python scripts inside the folders for each pair, respectively. The importing_hw_result notebook retrieves the results from the cloud using their Session and job IDs, The Plots.ipynb notebook takes all the energy-distance pairs generated by the other notebooks and creates the figures used in this report under the Plots_bitmaps/ folder.
The energy-distance data points are available as CSV files in the folders named after each system we studied. Each CSV file contains the Potential Energy Surface values for all methods employed. We also provide CSV files containing the Equilibrium Distance and Binding Energy for all systems simulations, and all methods considered, even those that are not explicitly shown in this report document.