Research software

Software

Software and codebases that support the group’s work in quantum chemistry and quantum computing.

QCANT

QCANT

QCANT is a research codebase for quantum-computing methods in chemistry, with a focus on subspace and excited-state workflows and related numerical tooling.

pip install QCANT
  • P. F. Kwao, S. P. Sundar, B. Gupt, and A. Asthana, “Generalized Eigenvalue Problem in Subspace-Based Excited-State Methods for Quantum Computers,” J. Chem. Theory Comput. 22, 6, 2892-2903 (2026).
  • 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

BenchmarkQC

BenchmarkQC is a benchmarking suite for testing quantum-computing algorithms using chemically relevant and diverse correlation regimes on the path to quantum utility.

pip install benchmark-qc
  • 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

AutoGen-wick

AutoGen-wick is an open-source Python package that automatically derives UCC and coupled-cluster equations using symbolic Wick's theorem for quantum many-body methods.

pip install autogen-wick
CFOUR

CFOUR

Coupled-cluster techniques for computational chemistry, including tooling and methods related to the group’s earlier work.