This repository contains the latest prototype implementation of the Qiskit Nature + PySCF DFT Embedding.

With Qiskit Nature 0.6, this implementation has become almost trivial. One could still consider further refactoring this class to remove the dependency on the PySCFDriver in favor of a more plugin-like approach similar to how https://github.com/qiskit-community/qiskit-nature-pyscf works.

You can simply install the contents of this repository after cloning it:

pip install .

The file demo.py shows an example of how to use this embedding solver. After installing, you can run it as:

python demo.py

You can also run the unittests. For this you need to ensure that you have ddt installed: pip install ddt. Afterwards you are able to run the test suite as follows:

python -m unittest discover tests

When using this software, please cite the corresponding paper:

Max Rossmannek, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault, Ivano Tavernelli; Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems. J. Chem. Phys. 21 March 2021; 154 (11): 114105.

https://doi.org/10.1063/5.0029536

You should also cite Qiskit, Qiskit Nature and PySCF as per the citation instructions provided by each of these software packages.