Quantum computation of conical intersections on a programmable superconducting quantum processor

• URL: http://arxiv.org/abs/2402.12708v2
• Date: Fri, 28 Jun 2024 03:02:07 GMT
• Title: Quantum computation of conical intersections on a programmable superconducting quantum processor
• Authors: Shoukuan Zhao, Diandong Tang, Xiaoxiao Xiao, Ruixia Wang, Qiming Sun, Zhen Chen, Xiaoxia Cai, Zhendong Li, Haifeng Yu, Wei-Hai Fang,
• Abstract summary: Conical intersections (CIs) are pivotal in many photochemical processes. We present the first successful realization of a hybrid quantum-classical state-average complete active space self-consistent method.
• Score: 10.064448021157139
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger equation within the active space on classical computers. While quantum computing offers a potential solution, its feasibility in studying CIs, particularly on real quantum hardware, remains largely unexplored. Here, we present the first successful realization of a hybrid quantum-classical state-average complete active space self-consistent field method based on the variational quantum eigensolver (VQE-SA-CASSCF) on a superconducting quantum processor. This approach is applied to investigate CIs in two prototypical systems - ethylene (C2H4) and triatomic hydrogen (H3). We illustrate that VQE-SA-CASSCF, coupled with ongoing hardware and algorithmic enhancements, can lead to a correct description of CIs on existing quantum devices. These results lay the groundwork for exploring the potential of quantum computing to study CIs in more complex systems in the future.

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