SlowQuant

SlowQuant is a molecular quantum chemistry program written in Python for classic and quantum computing. Its specialty is unitary coupled cluster and (time-dependent) linear response in various novel parametrization schemes. Even the computational demanding parts are written in Python, so it lacks speed, thus the name SlowQuant.

Documentation can be found at:

http://slowquant.readthedocs.io/en/latest/

Quantum Computing, VQE

• UCCSD (using hand-crafted Ansatz or through Qiskit)
• Linear Response SD, spin-adapted operators

These features are also implemented with the active-space approximation and orbital-optimization. Suitable for ideal simulator, shot noise simulator, or quantum hardware via IBM Quantum Hub (Interface via Qiskit)

Conventional Computing, Unitary Coupled Cluster

Current implementation supports:

• UCCSD, spin-adapted operators
• UCCSDTQ56
• Linear Response SD, spin-adapted operators
• Linear Response SDTQ56

These features are also implemented with the active-space approximation and orbital-optimization.

Usual features

SlowQuant also got some conventional methods, such as Hartree-Fock and molecular integrals. Just use PySCF instead.

Cited in

• Ziems, K. M., Kjellgren, E. R., Reinholdt, P., Jensen, P. W., Sauer, S., Kongsted, J., & Coriani, S. (2023). Which options exist for NISQ-friendly linear response formulations?. arXiv preprint arXiv:2312.13937.
• Lehtola, S., & Karttunen, A. J. (2022). Free and open source software for computational chemistry education. Wiley Interdisciplinary Reviews: Computational Molecular Science, 12(5), e1610.
• Chaves, B. D. P. G. (2023). Desenvolvimentos em python aplicados ao ensino da química quântica.

Feature Graveyard