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This paper presents the orbital-optimized multistate contracted variational quantum eigensolver (oo-MC-VQE), a method designed to compute ground, excited states, and transition properties while conserving spin symmetry. The authors demonstrate that circuit parameters scale linearly with the number of electronic states when integrated with error mitigation techniques on real hardware. This work addresses fundamental trade-offs between accuracy and complexity in multistate variational approaches for quantum chemistry applications.
Orbital-optimized spin-adapted multistate contracted VQE for excited states and properties on quantum hardware
arXiv:2606.15489v1 Announce Type: new Abstract: We introduce the orbital-optimized multistate contracted variational quantum eigensolver (oo-MC-VQE) method with spin-adapted operators for the computation of ground and excited states, as well as state-specific and transition properties. The use of spin-adapted operators ensures that the spin symmetry of the reference states is conserved throughout the VQE optimization. In multistate variational approaches, achieving a balanced description of an increasing number of electronic states places growing demands on the expressibility of the underlying ansatz, thereby introducing a fundamental trade-off between accuracy and circuit complexity. We consider the effects of this trade-off explicitly and find that the number of circuit parameters required to obtain accurate results is reported to scale approximately linearly in the number of states. We further present an explicit quantum-circuit implementation of the oo-MC-VQE method and demonstrate its integration with quantum error mitigation techniques. Finally, we execute the method on real quantum devices to compute absorption spectra for two benchmark molecular systems.
Abstract:We introduce the orbital-optimized multistate contracted variational quantum eigensolver (oo-MC-VQE) method with spin-adapted operators for the computation of ground and excited states, as well as state-specific and transition properties. The use of spin-adapted operators ensures that the spin symmetry of the reference states is conserved throughout the VQE optimization. In multistate variational approaches, achieving a balanced description of an increasing number of electronic states places growing demands on the expressibility of the underlying ansatz, thereby introducing a fundamental trade-off between accuracy and circuit complexity. We consider the effects of this trade-off explicitly and find that the number of circuit parameters required to obtain accurate results is reported to scale approximately linearly in the number of states. We further present an explicit quantum-circuit implementation of the oo-MC-VQE method and demonstrate its integration with quantum error mitigation techniques. Finally, we execute the method on real quantum devices to compute absorption spectra for two benchmark molecular systems.
arXiv:2606.15489 [quant-ph]
(or arXiv:2606.15489v1 [quant-ph] for this version)
https://doi.org/10.48550/arXiv.2606.15489 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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