QCANT is a research codebase for quantum-computing methods in chemistry, with a focus on subspace/excited-state workflows and related numerical tooling.
pip install QCANT
Papers:
P. F. Kwao, S. P. Sundar, B. Gupt, and A. Asthana, “On the generalized eigenvalue problem in subspace-based excited state methods for quantum computers,” arXiv:2503.09670 (2025).
A. Asthana, A. Kumar, V. Abraham, H. Grimsley, Y. Zhang, L. Cincio, S. Tretiak, P. A. Dub, S. E. Economou, E. Barnes, and N. J. Mayhall, “Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer,” Chem. Sci. 14, 2405–2418 (2023).
S. P. Sundar, V. Abraham, B. Peng, and A. Asthana, “Chemically decisive benchmarks on the path to quantum utility,” arXiv:2601.10813 (2026).
BenchmarkQC is a benchmarking suite for testing quantum-computing algorithms using chemically relevant and diverse correlation regimes for quantum utility.
pip install benchmark-qc
Papers:
S. P. Sundar, V. Abraham, B. Peng, and A. Asthana, “Chemically decisive benchmarks on the path to quantum utility,” arXiv:2601.10813 (2026).
AutoGen-wick is an open-source Python package to automatically derive UCC and CC type equations using symbolic Wick's theorem forquantum many-body methods. It is designed to accelerate the development and prototyping of quantum chemistry algorithms.