Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866914007706763264 |
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| author | Jensen, Phillip W. K. Hedemark, Gustav Stausbøll Ziems, Karl Michael Kjellgren, Erik Rosendahl Reinholdt, Peter Knecht, Stefan Coriani, Sonia Kongsted, Jacob Sauer, Stephan P. A. |
| author_facet | Jensen, Phillip W. K. Hedemark, Gustav Stausbøll Ziems, Karl Michael Kjellgren, Erik Rosendahl Reinholdt, Peter Knecht, Stefan Coriani, Sonia Kongsted, Jacob Sauer, Stephan P. A. |
| contents | We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH$^{\bullet}$), nitric oxide (NO$^{\bullet}$), and the triplet hydroxyl cation (OH$^{+}$). Our approach integrates the qubit-ADAPT method with unrestricted orbital optimization in an active space framework. To accurately measure the necessary spin one-electron reduced density matrices on current hardware, we employ a combination of error mitigation, error suppression, and post-selection, including our in-house developed ansatz-based readout and gate error mitigation. The HFCs obtained from the quantum hardware experiments align with results from unrestricted complete active space self-consistent field calculations on classical hardware. These results mark a significant step towards leveraging quantum computing for chemically relevant molecular properties and highlight the critical role of multi-method error strategies in the noisy intermediate-scale quantum era. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_09214 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects Jensen, Phillip W. K. Hedemark, Gustav Stausbøll Ziems, Karl Michael Kjellgren, Erik Rosendahl Reinholdt, Peter Knecht, Stefan Coriani, Sonia Kongsted, Jacob Sauer, Stephan P. A. Quantum Physics Chemical Physics Computational Physics We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH$^{\bullet}$), nitric oxide (NO$^{\bullet}$), and the triplet hydroxyl cation (OH$^{+}$). Our approach integrates the qubit-ADAPT method with unrestricted orbital optimization in an active space framework. To accurately measure the necessary spin one-electron reduced density matrices on current hardware, we employ a combination of error mitigation, error suppression, and post-selection, including our in-house developed ansatz-based readout and gate error mitigation. The HFCs obtained from the quantum hardware experiments align with results from unrestricted complete active space self-consistent field calculations on classical hardware. These results mark a significant step towards leveraging quantum computing for chemically relevant molecular properties and highlight the critical role of multi-method error strategies in the noisy intermediate-scale quantum era. |
| title | Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects |
| topic | Quantum Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2503.09214 |