Fundamental Algorithms

  1. Reinforcement Learning-Guided Long-Timescale Simulation of Hydrogen Transport in Metals,
    Hao Tang, Boning Li, Yixuan Song, Mengren Liu, Haowei Xu, Guoqing Wang, Heejung Chung and Ju Li, Advanced Science (2023) 2304122.

  2. Communication-Efficient Quantum Algorithm for Distributed Machine Learning,
    Hao Tang, Boning Li, Guoqing Wang, Haowei Xu, Changhao Li, Ariel Barr, Paola Cappellaro and Ju Li, Physical Review Letters 130 (2023) 150602.

  3. Towards universal neural network interatomic potential,
    So Takamoto, Daisuke Okanohara, Qing-Jie Li and Ju Li, Journal of Materiomics 9 (2023) 9 (2023) 447-454.

  4. High accuracy neural network interatomic potential for NiTi shape memory alloy,
    Hao Tang, Yin Zhang, Qing-Jie Li, Haowei Xu, Yuchi Wang, Yunzhi Wang and Ju Li, Acta Materialia 238 (2022) 118217.

  5. TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations,
    So Takamoto, Satoshi Izumi and Ju Li, Computational Materials Science 207 (2021) 111280.

  6. Highly efficient parallel grand canonical simulations of interstitial-driven diffusion-deformation processes,
    S. Sina Moeini-Ardakani, S. Mohadeseh Taheri-Mousavi and Ju Li, Modelling Simul. Mater. Sci. Eng. 29 (2021) 055018.

  7. Machine learning for deep elastic strain engineering of semiconductor electronic band structure and effective mass,
    Evgenii Tsymbalov, Zhe Shi, Ming Dao, Subra Suresh, Ju Li and Alexander Shapeev, npj Computational Materials 7 (2021) 76.

  8. Sample spinning to mitigate polarization artifact and interstitial-vacancy imbalance in ion-beam irradiation,
    Cui-Lan Ren, Yang Yang, Yong-Gang Li, Ping Huai, Zhi-Yuan Zhu and Ju Li, npj Computational Materials 6 (2020) 189.

  9. Hydrogen-Enhanced Vacancy Diffusion in Metals,
    Jun-Ping Du, W. T. Geng, Kazuto Arakawa, Ju Li and Shigenobu Ogata, Journal of Physical Chemistry Letters 11 (2020) 7015-7020.

  10. Deep elastic strain engineering of bandgap through machine learning,
    Zhe Shi, Evgenii Tsymbalov, Ming Dao, Subra Suresh, Alexander Shapeev, and Ju Li, PNAS 116 (2019) 4117-4122.

  11. A computational study of yttria-stabilized zirconia: II. Cation diffusion,
    Yanhao Dong, Liang Qi, Ju Li and I-Wei Chen, Acta Materialia 126 (2017) 438-450.

  12. A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape,
    Yanhao Dong, Liang Qi, Ju Li and I-Wei Chen, Acta Materialia 126 (2017) 73-84.

  13. Crystal metamorphosis at stress extremes: how soft phonons turn into lattice defects,
    Xiaohui Liu, Jianfeng Gu, Yao Shen and Ju Li, NPG Asia Materials 8 (2016) e320.

  14. Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals,
    Wenbin Li, Xiaofeng Qian and Ju Li, Journal of Physics: Condensed Matter 26 (2014) 455801.

  15. An index for deformation controllability of small-volume materials,
    ZhangJie Wang, ZhiWei Shan, Ju Li, Jun Sun and Evan Ma, Science China Technological Sciences 57 (2014) 663-670.

  16. Study of architectural responses of 3D periodic cellular materials,
    Yigil Cho, Tae-Hong Ahn, Hoon-Hwe Cho, Joong-Ho Shin, Jun Hyuk Moon, Shu Yang, In-Suk Choi, Heung Nam Han and Ju Li, Modelling and Simulation in Materials Science and Engineering 21 (2013) 065018.

  17. Finding activation pathway of coupled displacive-diffusional defect processes in atomistics: Dislocation climb in fcc copper,
    Sanket Sarkar, Ju Li, William T. Cox, Erik Bitzek, Thomas J. Lenosky and Yunzhi Wang, Physical Review B 86 (2012) 014115.

  18. Adaptive-boost molecular dynamics simulation of carbon diffusion in iron,
    Akio Ishii, Shigenobu Ogata, Hajime Kimizuka and Ju Li, Phys. Rev. B 85 (2012) 064303.

  19. Diffusive molecular dynamics and its application to nanoindentation and sintering,
    Ju Li, Sanket Sarkar, William T. Cox, Thomas J. Lenosky, Erik Bitzek, and Yunzhi Wang, Physical Review B 84 (2011) 054103.

  20. Computing the Viscosity of Supercooled Liquids: Markov Network Model,
    Ju Li, Akihiro Kushima, Jacob Eapen, Xi Lin, Xiaofeng Qian, John C. Mauro, Phong Diep and Sidney Yip, PLoS ONE 6 (2011) e17909.

  21. Calculating phase-coherent quantum transport in nanoelectronics with ab initio quasiatomic orbital basis set,
    Xiaofeng Qian, Ju Li and Sidney Yip, Physical Review B 82 (2010) 195442.

  22. Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes,
    Shotaro Hara and Ju Li, Physical Review B 82 (2010) 184114.

  23. Lattice dynamical finite-element method,
    Xiaohui Liu, Jianfeng Gu, Yao Shen, Ju Li and Changfeng Chen, Acta Materialia 58 (2010) 510-523.

  24. Quasiatomic orbitals for ab initio tight-binding analysis,
    Xiaofeng Qian, Ju Li, Liang Qi, Cai-Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho and Sidney Yip, Physical Review B 78 (2008) 245112.

  25. Finding critical nucleus in solid-state transformations,
    Chen Shen, Ju Li and Yunzhi Wang, Metallurgical and Materials Transactions A 39 (2008) 976-983.

  26. Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations,
    Tzu-Liang Chan, Yong-Xin Yao, Cai-Zhuang Wang, Wen-Cai Lu, Ju Li, Xiao-Feng Qian, Sidney Yip, and Kai-Ming Ho, Phys. Rev. B 76 (2007) 205119.

  27. First-principles calculation on screw dislocation core properties in bcc molybdenum,
    Futoshi Shimizu, Shigenobu Ogata, Hajime Kimizuka, Takuma Kano, Ju Li, and Hideo Kaburaki, Journal of the Earth Simulator 7 (2007) 17-21.

  28. Atomistic Reaction Pathway Sampling: The Nudged Elastic Band Method and Nanomechanics Applications,
    Ting Zhu, Ju Li and Sidney Yip, in Nano and Cell Mechanics: Fundamentals and Frontiers, edited by Horacio D. Espinosa and Gang Bao (Wiley, 2013), Chap. 12, p. 313-338. ISBN 9781118460399

  29. Molecular Dynamics,
    Wei Cai, Ju Li and Sidney Yip, Comprehensive Nuclear Materials (2012, Elsevier), edited by R.J.M. Konings, vol. 1, p. 249-265.

  30. Basic molecular dynamics,
    J. Li, Chap. 2.8 in Handbook of Materials Modeling, ed. S. Yip (Springer, Dordrecht, 2005), pp. 565-588. ISBN: 1402032870. Mistake free version at

  31. Parallel molecular dynamics simulation on elastic properties of solid argon,
    Futoshi Shimizu, Hajime Kimizuka, Hideo Kaburaki, Ju Li and Sidney Yip, SNA 2000. Proceedings of the Fourth International Conference on Supercomputing in Nuclear Applications, September 4-7, 2000, Tokyo, Japan.

  32. Order-N method to calculate the local density of states,
    Ju Li and Sidney Yip, Physical Review B 56 (1997) 3524-7.

  33. Transparencies at a group-meeting talk on the order-N method to calculate LDOS.