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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2512.01012 |
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| _version_ | 1866917115349434368 |
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| author | Raisuddin, Osama M. Zhang, Haimeng Motta, Mario Faulstich, Fabian M. |
| author_facet | Raisuddin, Osama M. Zhang, Haimeng Motta, Mario Faulstich, Fabian M. |
| contents | We provide a systematic evaluation of the sample-based quantum diagonalization (SQD) method for electronic structure based on the W4-11 thermochemistry dataset, comprising 124 total atomization, 83 bond dissociation, 20 isomerization, 505 heavy-atom transfer, and 13 nucleophilic substitution processes, covering diverse bonding situations and reaction mechanisms. This is the largest study assessing the accuracy and precision of a quantum-hybrid algorithm on a digital quantum device across a variety of molecular systems and chemical reactions, using 16.85 hours on the superconducting quantum processor ibm_rensselaer and 724.22 node hours on the supercomputer AiMOS. To ensure a fair comparison, our study employs commensurate resource allocation for both classical and quantum simulations. Although SQD exhibits large statistical deviations from ground-state reference energies, energy extrapolations yield CCSD-level accuracy. While bond-breaking reactions show a systematic improvement as computational resources increase, nucleophilic substitution or heavy atom transfer reactions do not. The limitations quantified in this manuscript indicate opportunities for improvement in SQD-based algorithms. This work provides a benchmark and community resource for exploring new quantum algorithms and devices, supported by an online benchmark challenge and an open-source Python library for direct comparison. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_01012 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | From Promise to Practice: Benchmarking Quantum Chemistry on Quantum Hardware Raisuddin, Osama M. Zhang, Haimeng Motta, Mario Faulstich, Fabian M. Quantum Physics Mathematical Physics We provide a systematic evaluation of the sample-based quantum diagonalization (SQD) method for electronic structure based on the W4-11 thermochemistry dataset, comprising 124 total atomization, 83 bond dissociation, 20 isomerization, 505 heavy-atom transfer, and 13 nucleophilic substitution processes, covering diverse bonding situations and reaction mechanisms. This is the largest study assessing the accuracy and precision of a quantum-hybrid algorithm on a digital quantum device across a variety of molecular systems and chemical reactions, using 16.85 hours on the superconducting quantum processor ibm_rensselaer and 724.22 node hours on the supercomputer AiMOS. To ensure a fair comparison, our study employs commensurate resource allocation for both classical and quantum simulations. Although SQD exhibits large statistical deviations from ground-state reference energies, energy extrapolations yield CCSD-level accuracy. While bond-breaking reactions show a systematic improvement as computational resources increase, nucleophilic substitution or heavy atom transfer reactions do not. The limitations quantified in this manuscript indicate opportunities for improvement in SQD-based algorithms. This work provides a benchmark and community resource for exploring new quantum algorithms and devices, supported by an online benchmark challenge and an open-source Python library for direct comparison. |
| title | From Promise to Practice: Benchmarking Quantum Chemistry on Quantum Hardware |
| topic | Quantum Physics Mathematical Physics |
| url | https://arxiv.org/abs/2512.01012 |