Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q2Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry. In Q2Chemistry, wave function and Hamiltonian can be conveniently mapped into the qubit space, then quantum circuits can be generated according to a specific quantum algorithm already implemented in the package or newly developed by the users. The generated circuits can be dispatched to either a physical quantum computer, if available, or to the internal virtual quantum computer realized by simulating quantum circuit on classical supercomputers. As demonstrated by our benchmark simulations with up to 72 qubit, Q2Chemistry achieves excellent performance in simulating medium scale quantum circuits. Application of Q2Chemistry to simulate molecules and periodic systems are given with performance analysis.
@article{arxiv.2208.10978,
title = {Q$^2$Chemistry: A quantum computation platform for quantum chemistry},
author = {Yi Fan and Jie Liu and Xiongzhi Zeng and Zhiqian Xu and Honghui Shang and Zhenyu Li and Jinlong Yang},
journal= {arXiv preprint arXiv:2208.10978},
year = {2023}
}