extending_digitaldiscovery_data

This repository contains supplementary data for the publication "Extending quantum computing through subspace, embedding and classical molecular dynamics techniques", available on Digital Discovery and arXiv.

The data is structured as follows:

• input/ - contains the input data and scripts required to run the QM/MM simulation presented in Section 5.
• quantum/ - contains the Hamiltonian data from the QM/MM simulation and the the scripts for pre- and post-processing circuit executions.
• plot/ - contains the data and scripts needed to plot Figure 9.
• requirements.txt - required python packages to run the scripts in quantum/ and plot/. Set up a new virtual environment and run pip install -r requirements.txt. We used python 3.11.9. For instructions to run the scripts for the QM/MM simulation please see input/README.md.
• LICENSE - this repository is distributed under the GNU General Public License v2 (GPLv2), because it incorporates code adapted from LAMMPS. In particular, the file input/run.py is adapted from the LAMMPS source code. The full GPLv2 license for LAMMPS is included here.