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HubbardModelTriqs.ipynb
NOON.ipynb
PES_of_Hamiltonian.ipynb
Plotly_plots.ipynb
README.md
README.md

Contents

This repo contains input files, scripts and data necessary to reproduce the figures and findings discussed in https://chemrxiv.org/engage/chemrxiv/article-details/64ff13eab338ec988a4984dd

Required packages

To run the exact diagonalization calculations TRIQS is required (https://triqs.github.io/triqs/latest/install.html). The plotting is done via matplotlib and plotly.

Notebooks

The notebook HubbardModelTriqs.ipynb uses TRIQS to diagonalize the many-electron Hamiltonian in Eq. 2. Natural orbital occupation numbers and the energies of the lowest three singlets are saved and can be plotted via the plotting notebooks.

The notebook Plotly_plots.ipynb can be used to reproduce Figures 2 and 4(B). For Figures 5(C) and 6, use the notebook PES_of_Hamiltonian.ipynb, and for Figure 6(A) use the nootebook NOON.ipynb.