Jie Liu
liujie86@hfnl.cn
Education
2007-2013 Ph.D. in Chemical Physics, University of Science and Technology of China
2003-2007 Bachelor's Degree in Theoretical Physics, University of Science and Technology of China
Experience
2022-Present Junior Researcher/Researcher, Hefei National Laboratory
2018-2022 Associate Research Professor, University of Science and Technology of China
2016-2018 Postdoc, Max Planck Institute for Coal Research
2013-2016 Postdoc, The Ohio State University
Overview of Academic Research
Dr Jie Liu’s research interest is the systematic study on quantum computation and quantum chemistry, for resolving the outstanding challenges in AI- and high-performance computing (HPC)-empowered quantum computational algorithms and software for simulating electronic structures，and Large-scale simulations of excited-state spectra and dynamics.
His/her major achievements include:
Quantum algorithms for solid-state materials and biomacromolecules
Achieved 1,000-qubit quantum simulations on domestic exascale supercomputers through high-performance computing (HPC) integration
Proposed novel quantum machine learning algorithms via quantum wavefunction ansätze, enabling efficient neural network potential construction
Established a systematic computational framework for excited-state simulations in condensed-phase systems
Core contributor to famous quantum chemistry packages: Q-Chem, MNDO, KSSOLV, and Q2Chemistry software
Research Directions/Fields:
Integration of quantum computing with artificial intelligence and high-performance computing
Integration of quantum computing with artificial intelligence and high-performance computing
Development of algorithms and software for quantum computing and materials simulation
Major Honors and Awards
2020 Anhui Provincial "Hundred Talents Program" (Young Scholar Category)
2023 Tang Au-Chin Award for Young Theoretical Chemists, Chinese Chemical Society
2024 Excellent Young Scientists Fund (EYSF), National Natural Science Foundation of China
Representative Publications
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.