研究简介

在量子计算与量子化学领域开展系统性研究，重点突破人工智能和高性能赋能的量子计算模拟电子结构算法和软件、大尺度的激发态光谱和动力学模拟等核心挑战，取得以下重要成果：

率先建立了固体材料和生物大分子的量子模拟算法，从理论上打破了量子计算在材料和生物医药领域的应用壁垒；结合分块理论、有效哈密顿量理论等发展了系列量子算法，可以实现量子计算资源和复杂度的精准调控；结合高性能计算在国产E级超算上实现了1000比特的量子仿真模拟；结合量子波函数拟设提出了新的量子机器学习算法，实现了高效的神经网络势函数构建；发展了系统的面向凝聚相体系激发态模拟的计算方法；国际著名的量子化学Q-Chem、MNDO、KSSOLV以及量子平方软件的主要贡献者之一。

研究方向：

• 量子计算和人工智能、高性能计算融合算法设计

• 量子计算在材料和生物化学领域的应用

• 基于激发态理论的量子材料模拟方法和软件开发

代表性论文

1. Lingyun Wan; Jie Liu*; Zhenyu Li; Jinlong Yang*; Hybrid Hamiltonian Simulation for Excitation Dynamics, The Journal of Physical Chemistry Letters, 15 (45) (2024), 11234-11243.

2. Yuhan Zheng; Zhijie Sun; Jie Liu*; Yi Fan; Zhenyu Li*; Jinlong Yang; Quantum Equation-of-Motion Method with Single, Double, and Triple Excitations, Journal of Chemical Theory and Computation, 20 (20) (2024), 9032-9040.

3. Qianjun Yao; Qun Ji; Xiaopeng Li; Yehui Zhang; Xinyu Chen; Ming-Gang Ju*; Jie Liu*; Jinlan Wang*; Machine Learning Accelerates Precise Excited-State Potential Energy Surface Calculations on a Quantum Computer, Journal of Physical Chemistry Letters, 15 (27) (2024), 7061–7068.

4. Honghui Shang#; Fei Wang#, Yi Fan#, Huan Ma, Qi Liu, Chu Guo, Pengyu Zhou, Qi Chen, Qian Xiao, Tianyu Zheng, Bin Li, Fen Zuo, Jie Liu*, Zhenyu Li, Jinlong Yang* , Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing,  Science Bulletin, 69 (2024), 876-880.

5. Honghui Shang*; Yi Fan; Li Shen; Chu Guo*; Jie Liu*; Xiaohui Duan; Fang Li; Zhenyu Li; Towards practical and massively parallel quantum computing emulation for quantum chemistry, npj Quantum Information, 9 (2023), 33.

6. Huan Ma; Jie Liu*; Honghui Shang*; Yi Fan; Zhenyu Li; Jinlong Yang*; Multiscale quantum algorithms for quantum chemistry, Chemical Science, 14 (12) (2023), 3190-3205.

7. Yanxian Tao; Xiongzhi Zeng; Yi Fan; Jie Liu*; Zhenyu Li; Jinlong Yang*; Exploring accurate potential energy surfaces via integrating variational quantum eigensolver with machine learning, Journal of Physical Chemistry Letters, 13 (28) (2022), 6420-6426.

8. Jie Liu; Yi Fan; Zhenyu Li*; Jinlong Yang*; Quantum algorithms for electronic structures: basis sets and boundary conditions, Chemical Society Reviews, 51 (2022), 3263–3279.

9. Jie Liu; Zhenyu Li*; Jinlong Yang*; An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices, Journal of Chemical Physics, 154 (24) (2021), 244112.

10. Jie Liu; Lingyun Wan; Zhenyu Li*; Jinlong Yang*; Simulating periodic systems on a quantum computer using molecular orbitals, Journal of Chemical Theory and Computation, 16 (11) (2020), 6904-6914.