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arXiv · 2404.14038

Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz

Xiongzhi Zeng·Huili Zhang·Shizheng Zhang·Pei Liu·Kehuan Linghu·Jiangyu Cui·Xiaoxia Cai·Jie Liu·Zhenyu Li·Jinlong Yang
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Abstract

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices. In this protocol, we combine an correlation energy-based active orbital selection, an effective Hamiltonian from the driven similarity renormalization group (DSRG) method, and a noise-resilient wavefunction ansatz. Such a combination gives a quantum resource-efficient way to accurately simulate chemical systems. The power of this protocol is demonstrated by numerical results for systems with up to tens of atoms. Modeling of a Diels-Alder (DA) reaction is also performed on a cloud-based superconducting quantum computer. These results represent an important step forward in realizing quantum utility in the NISQ era.

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Xiongzhi Zeng, Huili Zhang, Shizheng Zhang, Pei Liu, Kehuan Linghu, Jiangyu Cui, Xiaoxia Cai, Jie Liu, Zhenyu Li, Jinlong Yang. 2024-04-22. Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz. https://arxiv.org/abs/2404.14038

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