Biography
Jian SUN is a professor in the physics School and National Laboratory of Solid State Microstructures at Nanjing University. He got his B.S. and PhD from Nanjing University at 2002 and 2007, respectively. After that, he spent 6 years and worked as a research fellow in NRC (Canada), Ruhr University Bochum (Germany) and University of Cambridge (UK). At 2013, he was recruited as a professor at Nanjing University. The main research interests of Professor Sun spreads in computational condensed matter physics, extreme condition physics, materials design and simulations, matters in the interior of planets. He developed/co-developed a number of machine learning inspired materials simulation methods, including the machine learning and graph theory assisted universal structure searcher method (MAGUS), the high order tensor message passing interatomic potential (HotPP), and the GPU accelerated molecular dynamics eigene (GPUMD, co-developed together with Zheyong Fan et al.); predicted many new materials and some of them have been verified by experiments; predicted the exotic states of matter at high pressure and high temperature, such as the superionic, plastic and collective diffusion states. He has published more than 160 peer-reviewed papers in prestigious scientific journals, including more than 30 papers in high profile journals (Nature/Nature Phys./Nature Computational Science/Nature Commun./PRL/PRX/PNAS/JACS).
Contact Information:
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Jian SUN, Professor
School of Physics, Nanjing University
National Laboratory of Solid State Microstructures
Collaborative Innovation Center of Advanced Microstructures
No.22 Hankou Road, Nanjing 210093, China
Tel: +86-(0)25-83687822 Fax: +86-(0)25-83595535
Email: jiansun # nju.edu.cn
Webpage: https://sun.nju.edu.cn
ORCID: http://orcid.org/0000-0001-6172-9100
ResearcherID: https://publons.com/researcher/2845232/jian-sun/
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Honors/Awards：
Distinguished Young Scholar of National Natural Science Foundation of China (2021)
Distinguished Young Scholar of Jiangsu Province (2015)
GRC Alvin van Valkenburg Award (2014)
“QR Program - Youth” (2013)
Marie Curie Fellowship, EU (2012)
The second prize of China National Natural Science Award (2011, the 5th contributor)
Humboldt Fellowship, Germany (2008)
NSERC Fellowship, Canada (2007)
Teaching
Electrodynamics
Research Interests
The main research interests of Professor Sun spreads in computational condensed matter physics, extreme condition physics, materials design and simulations, matters in the interior of planets. Currently, his research is mainly focused on:
1) Development of computational methods: crystal structure predictions, machine-learning force fields, graph theory, etc;
2) Static properties of materials under high pressure: insulator-metal phase transitions, quantum materials, etc;
3) Dynamic simulations of matters under extreme conditions: new states of matters (superionic, plastic, collective diffusion), melting, phase transition mechanism, matters in the interior of planets, etc;
4) Predictions of high pressure synthesis and materials design: superhard, high-energy-density, superconductors, etc.
We are always looking for talented PhD students and Postdoc/Research Associate, welcome to contact with us by email - jiansun AT nju.edu.cn.
Codes developed:
1. MAGUS
MAGUS is a Python package designed to predict crystal structures, which is developed by Prof. Jian Sun's group at Nanjing University and is free for non-commercial academic use. We will invite you into the MAGUS project on gitlab.com after you fill in this registration form (https://www.wjx.top/vm/m5eWS0X.aspx) and agree with the term of use of MAGUS, then you can download and install the code.
MAGUS introduction: https://gitlab.com/bigd4/magus
2. HotPP
HotPP is an open-source package designed for constructing message passing machine learning interatomic potentials. It facilitates the utilization of arbitrary order Cartesian tensors as messages while maintaining equivalence maintenance.
HotPP webpage: https://gitlab.com/bigd4/hotpp
3. GPUMD
GPUMD is a general-purpose molecular dynamics (MD) package fully implemented on graphics processing units (GPU). It can train machine learning neuroevolution potential (NEP) and performs machine learning molecular dynamics very efficiently. GPUMD project is led by Prof. Zheyong Fan at Bohai University and collaborated with Prof. Jian Sun's group at Nanjing University.
GPUMD webpage: https://gpumd.org/
GPUMD souce code: https://github.com/brucefan1983/GPUMD
Selected publications (* represents corresponding author):
34. Shoulong Lai, Xigui Yang*, Jiuyang Shi, Shijie Liu, Ying Guo, Longbin Yan, Jinhao Zang, Zhuangfei Zhang, Qiuhan Jia, Jian Sun*, Shaobo Cheng* & Chongxin Shan*
“Bulk hexagonal diamond”,
Nature 651, 621–625 (2026).
33. Chi Ding, Tao Yang, Qing Lu, Yu Han, Yijie Zhu, Junjie Wang, Rui Wang*, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Controllable quantum phase transitions and frustrated spin responses in multiferroic FeS nanotubes”,
Phys. Rev. Lett. 137, 116402 (2026).
32. Cong Liu*, R. E. Cohen & Jian Sun*,
“Prediction of thermally driven quasi-1D superionic states in carbon hydride under giant planetary conditions”,
Nature Communications, 17, 3980 (2026).
31. Linchao Yu, Zhongwei Zhang, Ning Li, Qing Dong, Lei Yue, Kunbo Xu, Ran Liu, Bo Liu, Xiaoxu Zhao*, Jian Sun*, Quanjun Li*, Bingbing Liu,
“Pressure-Induced Re-Emergence of Two-Dimensional Superconductivity in (PbS)1.13TaS2”,
J. Am. Chem. Soc. 148, 12, 13207–13215 (2026).
30. Yu Han, Chi Ding, Junjie Wang*, Hao Gao*, Jiuyang Shi, Shaobo Yu, Qiuhan Jia, Shuning Pan & Jian Sun*,
“Efficient crystal structure prediction based on the symmetry principle”,
Nature Computational Science 5, 255 (2025).
29. Yong Wang, Junjie Wang, Ge Yao, Zheyong Fan*, Enzo Granato, Michael Kosterlitz*, Tapio Ala-Nissila, Roberto Car, and Jian Sun*,
"Phase transitions and dimensional cross-over in layered confined solids",
PNAS 122, e2502980122 (2025).
28. Xiaokang Feng, et al., "Nanosecond structural evolution in shocked coesite",
Science Advances 11, eads3139 (2025).
27. Junjie Wang, Yong Wang, Haoting Zhang, Ziyang Yang, Zhixin Liang, Jiuyang Shi, Hui-Tian Wang, Dingyu Xing & Jian Sun*.
“E(n)-Equivariant cartesian tensor message passing interatomic potential”,
Nature Communications 15, 7607 (2024).
26. Keke Song, et al., “General-purpose machine-learned potential for 16 elemental metals and their alloys”,
Nature Communications 15, 10208 (2024).
25. Ying-Jie Zhang, et al., “Record-High Superconducting Transition Temperature in a Ti1–xMnx Alloy with the Rich Magnetic Element Mn”,
J. Am. Chem. Soc. 146, 30, 21110–21119 (2024).
24. Yuchen Zhang, et al., “All-Single Bonds Fused N18 Macro-Rings and N8 Cagelike Building Blocks Stabilized in Lanthanum Supernitrides”,
J. Am. Chem. Soc. 146, 41, 28174–28181 (2024).
23. Jiuyang Shi, Zhixing Liang, Junjie Wang, Shuning Pan, Chi Ding, Yong Wang, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Double-Shock Compression Pathways from Diamond to BC8 Carbon”,
Phys. Rev. Lett. 131, 146101 (2023).
22. Jianjun Ying*, Shiqiu Liu, Qing Lu, Xikai Wen, Zhigang Gui, Yuqing Zhang, Xiaomeng Wang, Jian Sun*, and Xianhui Chen*,
“Record High 36 K Transition Temperature to the Superconducting State of Elemental Scandium at a Pressure of 260 GPa”,
Phys. Rev. Lett. 130, 256002 (2023).
21. Shuning Pan, Tianheng Huang, Allona Vazan, Zhixin Liang, Cong Liu, Junjie Wang, Chris J. Pickard, Hui-Tian Wang, Dingyu Xing & Jian Sun*,
“Magnesium oxide-water compounds at megabar pressure and implications on planetary interiors”,
Nature Communications 14, 1165 (2023).
20. Cong Liu, Ion Errea, Chi Ding, Chris Pickard, Lewis J. Conway, Bartomeu Monserrat, Yue-Wen Fang, Qing Lu, Jian Sun*, Jordi Boronat & Claudio Cazorla*,
"Excitonic insulator to superconductor phase transition in ultra-compressed helium",
Nature Communications 14, 4458 (2023).
19. Youjun Zhang, Yong Wang, Yuqian Huang, Junjie Wang, Zhixin Liang, Long Hao, Zhipeng Gao, Jun Li*, Qiang Wu, Hong Zhang, Yun Liu, Jian Sun*, Jung-Fu Lin*,
"Collective motion in hcp-Fe at Earth’s inner core conditions",
Proc. Natl. Acad. Sci. U.S.A. 120, e2309952120 (2023).
18. Junjie Wang, Hao Gao, Yu Han, Chi Ding, Shuning Pan, Yong Wang, Qiuhan Jia, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“MAGUS: machine learning and graph theory assisted universal structure searcher”,
National Science Review 10, nwad128, (2023).
17. Xiaomeng Wang, Yong Wang, Junjie Wang, Shuning Pan, Qing Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Pressure Stabilized Lithium-Aluminum Compounds with Both Superconducting and Superionic Behaviors”,
Phys. Rev. Lett. 129, 246403 (2022).
16. Hao Gao, Cong Liu, Jiuyang Shi, Shuning Pan, Tianheng Huang, Xiancai Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Superionic Silica-Water and Silica-Hydrogen Compounds in the Deep Interiors of Uranus and Neptune”,
Phys. Rev. Lett. 128, 035702 (2022). [Editors' Suggestion; focused by APS Physics Magazine]
15. Cong Liu, Jiuyang Shi, Hao Gao, Junjie Wang, Yu Han, Xiancai Lu, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Mixed coordination silica at megabar pressure”,
Phys. Rev. Lett. 126, 035701 (2021).
14. Yong Wang, Junjie Wang, Andreas Hermann, Cong Liu, Hao Gao, Erio Tosatti, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Electronically driven 1D cooperative diffusion in a simple cubic crystal”,
Phys. Rev. X 11, 011006 (2021).
13. Nilesh P. Salke*, Kang Xia, Suyu Fu, Youjun Zhang, Eran Greenberg, Vitali B. Prakapenka, Jin Liu*, Jian Sun*, Jung-Fu Lin*,
“Tungsten hexanitride with single-bonded armchair-like hexazine structure at high pressure”,
Phys. Rev. Lett. 126, 065702 (2021).
[confirms our previous theoretical predition - Sci. Bull. 63, 817 (2018)]
12. Cong Liu, Hao Gao, Andreas Hermann, Yong Wang, Maosheng Miao, Chris J. Pickard, Richard J. Needs, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature”,
Phys. Rev. X 10, 021007 (2020). [highlighted by APS Physics magazine]
11. Hao Gao, Cong Liu, Andreas Hermann, Richard J. Needs, Chris J. Pickard, Hui-Tian Wang, Dingyu Xing, and Jian Sun*,
“Coexistence of plastic and partially diffusive phases in a helium-methane compound”,
National Science Review 7, 1540 (2020). [cover story]
10. Cong Liu, Hao Gao, Yong Wang, Richard J. Needs, Chris J. Pickard, Jian Sun*, Hui-Tian Wang*, Dingyu Xing,
“Multiple superionic states in helium-water compounds”,
Nature Physics 15, 1065 (2019). [highlighted by Phys.org]
9. Qinyan Gu, Dingyu Xing, Jian Sun*,
“Superconducting single-layer T-graphene and novel synthesis routes”,
Chin. Phys. Lett. (Express letter) 36, 097401 (2019).
[highlighted by Physics World magazine of IOP publishing]
8. Kang Xia, Hao Gao, Cong Liu, Jianan Yuan, Jian Sun*, Hui-Tian Wang*, Dingyu Xing,
“A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure search”,
Sci. Bull. 63, 817 (2018). [cover story, confirmed by experiment - Phys. Rev. Lett. 126, 065702 (2021)]
7. Y. H. Zhou, P. C. Lu, Y. P. Du, X. D. Zhu, G. H. Zhang, R. R. Zhang, D. X. Shao, X. L. Chen, X. F. Wang, M. L. Tian, J. Sun*, X. G. Wan*, Z. R. Yang*, W. G. Yang*, Y. H. Zhang & D. Y. Xing,
“Pressure-induced new topological Weyl Semimetal phase in TaAs”,
Phys. Rev. Lett. 117, 146402 (2016).
6. Y.H. Zhou, J.F. Wu, W. Ning, N.N. Li, Y.P. Du, X.L. Chen, R.R. Zhang, Z.H. Chi, X.F. Wang, X.D. Zhu, P.C. Lu, C. Ji, X.G. Wan, Z.R. Yang*, J. Sun*, W.G. Yang*, M.L. Tian*, Y.H. Zhang, H.-K. Mao*,
“Pressure-induced superconductivity in a three-dimensional topological material ZrTe5”,
Proc. Natl. Acad. Sci. U.S.A. 113, 2904 (2016).
5. J. Sun, G. Niehues, H. Forbert, D. Decka, G. Schwaab, D. Marx, and M. Havenith*,
"Understanding THz Spectra of Aqueous Solutions: Glycine in Light and Heavy Water",
J. Am. Chem. Soc. 136, 5031 (2014).
4. J. Sun*, M. Martinez-Canales*, D. D. Klug, C. J. Pickard, R. J. Needs,
"Stable all nitrogen metallic salt at terapascal pressures",
Phys. Rev. Lett. 111, 175502 (2013).
3. J. Sun*, M. Martinez-Canales, D. D. Klug, C. J. Pickard, R. J. Needs,
“Persistence and eventual demise of oxygen molecules at terapascal pressures”,
Phys. Rev. Lett. 108, 045503 (2012).
2. J. Sun*, D. D. Klug, C. J. Pickard, R. J. Needs*,
“Controlling the Bonding and Band Gaps of Solid Carbon Monoxide with Pressure”,
Phys. Rev. Lett. 106, 145502 (2011).
1. J. Sun*, D. D. Klug, R. Martonak, J. A. Montoya, M. -S. Lee, S. Scandolo, E. Tosatti,
“High Pressure Polymeric Phases of Carbon Dioxide”,
Proc. Natl. Acad. Sci. U.S.A. 106, 6077 (2009).