Experimental quantum computational chemistry with optimised unitary coupled cluster ansatz

• URL: http://arxiv.org/abs/2212.08006v3
• Date: Mon, 17 Jun 2024 11:25:18 GMT
• Title: Experimental quantum computational chemistry with optimised unitary coupled cluster ansatz
• Authors: Shaojun Guo, Jinzhao Sun, Haoran Qian, Ming Gong, Yukun Zhang, Fusheng Chen, Yangsen Ye, Yulin Wu, Sirui Cao, Kun Liu, Chen Zha, Chong Ying, Qingling Zhu, He-Liang Huang, Youwei Zhao, Shaowei Li, Shiyu Wang, Jiale Yu, Daojin Fan, Dachao Wu, Hong Su, Hui Deng, Hao Rong, Yuan Li, Kaili Zhang, Tung-Hsun Chung, Futian Liang, Jin Lin, Yu Xu, Lihua Sun, Cheng Guo, Na Li, Yong-Heng Huo, Cheng-Zhi Peng, Chao-Yang Lu, Xiao Yuan, Xiaobo Zhu, Jian-Wei Pan,
• Abstract summary: Experimental realisation of scalable and high-precision quantum chemistry simulation remains elusive. We push forward the limit of experimental quantum computational chemistry and successfully scale up the implementation of VQE with an optimised unitary coupled-cluster ansatz to 12 qubits.
• Score: 23.6818896497932
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum chemistry problems, yet challenges due to theoretical complexity and experimental imperfections hinder progress in achieving reliable and accurate results. Experimental works for solving electronic structures are consequently still restricted to nonscalable (hardware efficient) or classically simulable (Hartree-Fock) ansatz, or limited to a few qubits with large errors. The experimental realisation of scalable and high-precision quantum chemistry simulation remains elusive. Here, we address the critical challenges {associated with} solving molecular electronic structures using noisy quantum processors. Our protocol presents significant improvements in the circuit depth and running time, key metrics for chemistry simulation. Through systematic hardware enhancements and the integration of error mitigation techniques, we push forward the limit of experimental quantum computational chemistry and successfully scale up the implementation of VQE with an optimised unitary coupled-cluster ansatz to 12 qubits. We produce high-precision results of the ground-state energy for molecules with error suppression by around two orders of magnitude. We achieve chemical accuracy for H$_2$ at all bond distances and LiH at small bond distances in the experiment, even beyond the two recent concurrent works. Our work demonstrates a feasible path towards a scalable solution to electronic structure calculation, validating the key technological features and identifying future challenges for this goal.

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