Molecular Excited States using Quantum Subspace Methods: Accuracy, Resource Reduction, and Error-Mitigated Hardware Implementation of q-sc-EOM
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arXiv
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| Format: | Preprint |
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2026
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| author | Sundar, Srivathsan Poyyapakkam Kwao, Prince Frederick Galda, Alexey Asthana, Ayush |
| author_facet | Sundar, Srivathsan Poyyapakkam Kwao, Prince Frederick Galda, Alexey Asthana, Ayush |
| contents | Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational quantum eigensolver (VQE) algorithms are the primary choice for chemistry simulation. In this study, a combination of leading ground and excited state quantum algorithms for general excited states, namely, ADAPT-VQE/LUCJ and q-sc-EOM, are utilized to calculate accurate excited state potential energy surfaces in challenging bond-breaking scenarios and compared with the classical scalable EOM-CCSD method. This work investigates avenues toward quantum utility in excited-state quantum chemistry using the q-sc-EOM approach. We assess its accuracy while mitigating major scaling bottlenecks through the Davidson algorithm and basis rotation grouping, reducing the measurement scaling from O(N$^{12}$) to O(N$^{5}$), and implementing the method on quantum hardware with various error mitigation strategies to reduce gate and measurement errors in excited states. The hardware implementation of the q-sc-EOM algorithm, augmented by mitigation of M3 readout error and symmetry projection, produces reasonably accurate excited-state energies with gate noise identified as the predominant source of error. This paves the way for accurate and scalable, generally applicable quantum excited-state methods with potential for quantum utility while identifying critical problems that require advancements. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_05380 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Molecular Excited States using Quantum Subspace Methods: Accuracy, Resource Reduction, and Error-Mitigated Hardware Implementation of q-sc-EOM Sundar, Srivathsan Poyyapakkam Kwao, Prince Frederick Galda, Alexey Asthana, Ayush Quantum Physics Chemical Physics Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational quantum eigensolver (VQE) algorithms are the primary choice for chemistry simulation. In this study, a combination of leading ground and excited state quantum algorithms for general excited states, namely, ADAPT-VQE/LUCJ and q-sc-EOM, are utilized to calculate accurate excited state potential energy surfaces in challenging bond-breaking scenarios and compared with the classical scalable EOM-CCSD method. This work investigates avenues toward quantum utility in excited-state quantum chemistry using the q-sc-EOM approach. We assess its accuracy while mitigating major scaling bottlenecks through the Davidson algorithm and basis rotation grouping, reducing the measurement scaling from O(N$^{12}$) to O(N$^{5}$), and implementing the method on quantum hardware with various error mitigation strategies to reduce gate and measurement errors in excited states. The hardware implementation of the q-sc-EOM algorithm, augmented by mitigation of M3 readout error and symmetry projection, produces reasonably accurate excited-state energies with gate noise identified as the predominant source of error. This paves the way for accurate and scalable, generally applicable quantum excited-state methods with potential for quantum utility while identifying critical problems that require advancements. |
| title | Molecular Excited States using Quantum Subspace Methods: Accuracy, Resource Reduction, and Error-Mitigated Hardware Implementation of q-sc-EOM |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2604.05380 |