Qiskit Nature + CP2K Embedding

This repository contains the utilities that are required for the communication between Qiskit Nature and CP2K.

Installation

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

pip install .

Citing

When using this software, please cite the corresponding paper:

S. Battaglia, M. Rossmannek, V. V. Rykbin, I. Tavernelli, and J. Hutter;
A general framework for active space embedding methods: applications in quantum computing;
arXiv:2404.18737 (2024).

You should also cite Qiskit, Qiskit Nature and CP2K as per the citation instructions provided by each of these software packages.