Jian Liu Group @PKU

Theoretical Chemistry / Chemical Dynamics

Principal Investigator

Education/Work Experience

Services

  • Member, Committee for Theoretical Chemistry, Chinese Chemical Society, August 2022-present

  • Member, Committee for Chemical Dynamics, Chinese Chemical Society, May 2018-present

Selected Honors and Awards

Selected Recent Publications

  1. Xin He, Baihua Wu, Tom Rivlin, Jian Liu, Eli Pollak, "Transition Path Flight Times and Nonadiabatic Electronic Transitions", Journal of Physical Chemistry Letters, 13, 30, 6966-6974 (2022) [https://pubs.acs.org/doi/10.1021/acs.jpclett.2c01425][pdf version]

  2. Xin He, Baihua Wu, Youhao Shang, Binqi Li, Xiangsong Cheng, Jian Liu, "New Phase Space Formulations and Quantum Dynamics Approaches",Wiley Interdisciplinary Reviews-Computational Molecular Science, 12, 6, e1619 (2022) [https://doi.org/10.1002/wcms.1619] Supporting Information [Invited contribution. Front Cover of the issue.][pdf version][pdf link][https://arxiv.org/abs/2205.03870]

  3. Jian Liu, Xin He, Baihua Wu, "Unified formulation for phase space mapping models for nonadiabatic quantum dynamics", Accounts of Chemical Research, 54, 23, 4215–4228 (2021) https://doi.org/10.1021/acs.accounts.1c00511 [Invited contribution]

  4. Baihua Wu, Xin He, Jian Liu, "Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics", Volume on Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics, Jenny Stanford Publishing [Invited contribution]

  5. Xin He, Baihua Wu, Zhihao Gong, Jian Liu, "Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics", Journal of Physical Chemistry A, 125, 31, 6845–6863 (2021) [https://doi.org/10.1021/acs.jpca.1c04429] [Invited contribution to the Tanimura Festschrift]

  6. Xinzijian Liu, Linfeng Zhang, Jian Liu, "Machine Learning phase space quantum dynamics approaches", Journal of Chemical Physics, 154, 184104 (2021). [https://doi.org/10.1063/5.0046689] [Invited contribution to the Special Topic 'Quantum Dynamics with ab Initio Potentials']

  7. Xin He, Zhihao Gong, Baihua Wu, Jian Liu, "Negative Zero-Point-Energy Parameter in the Meyer–Miller Mapping Model for Nonadiabatic Dynamics", Journal of Physical Chemistry Letters, 12, 2496–2501 (2021) [https://pubs.acs.org/doi/full/10.1021/acs.jpclett.1c00232]

Selected Recent Invited Talks

  1. The 5th Conference of Theory and Applications of Computational Chemistry, September 4-9, 2023, Hokkaido University, Sapporo, Japan

  2. The 10th Asia-Pacific Conference on Theoretical and Computational Chemistry (APCTCC-10), February 19–23, 2023, Quy Nhon, Vietnam

  3. 第一届中国光谱技术与应用研讨会,2022年12月4-6日,上海 (因为疫情推迟)

  4. 2023 Workshop on Computational Statistical Mechanics of Complex Systems, October 28-30, 2023, Xiamen

  5. The 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), July 3-8, 2022, Vancouver, Canada (Talk cancelled due to the travel policy)

  6. The 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology, June 19-24, 2022, Toruń, Poland (Talk cancelled due to the travel policy)

  7. The CECAM Workshop “Challenges of molecular spectroscopy: Theory meets experiment”, June 13-17, 2022, Lausanne, Switzerland (Presentation online)

  8. The Telluride Science Research Center (TSRC) Workshop on the Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems, June 6-10, 2022, Telluride, Colorado, USA (Presentation online)

  9. The XXth International Workshop on Quantum Atomic and Molecular Tunneling Systems, May 15-20, 2022, Canmore, Canada (Presentation online)

  10. The 5th China-Japan-Korea Workshop on Theoretical and Computational Chemistry, January 12-14, 2022, Institute for Molecular Science, Japan (online format)

  11. The International Chemical Congress of Pacific Basin Societies 2021, Symposium “Modeling exciton and charge dynamics in molecules and clusters toward optoelectronic applications”,December 15-20, 2021, Honolulu, Hawaii, USA

  12. The International Chemical Congress of Pacific Basin Societies 2021, Symposium “Quantum Coherence in Energy Transfer”, December 15-20, 2021, Honolulu, Hawaii, USA

  13. 第16届全国计算(机)化学学术会议,2021年10月17-20日, 吉林长春

  14. 中国化学会第14届全国量子化学会议, 2021年10月9-12日, 上海

  15. 第十四届华北五省市化学学术研讨会, 2021年7月9-13日, 河北崇礼

  16. The 5th National Symposium on Ultrafast Spectroscopy, July 18-21, 2021, Qingdao, Shandong

  17. CECAM Flag School “Path Integral Quantum Mechanics: From the Basics to the Latest Developments”, June 14-18, 2021 (Online format)

  18. The 32th Annual Meeting of Chinese Chemical Society, April 19-22, 2021, Zhuhai, Guangdong

  19. The Spring 2021 American Chemical Society National Meeting, April 5-16, 2021 (Online format)

Selected Recent Awards of Group Members

  1. 刘歆子建 中国化学理论化学博士论文优秀奖 2022年8月

  2. 吴柏华 兴业银行奖学金 2022 年 10 月

  3. 吴柏华 北京大学优秀科研奖 2022 年 10 月

  4. 吴柏华 全国化学动力学会议优秀海报奖 2022年8月

  5. 吴柏华 李惠荣奖学金 2021年10月

  6. 吴柏华 优秀科研奖 2021年10月

  7. 贺鑫 HORIBA物理化学奖 2022 年 11 月

  8. 贺鑫 秦宛顺靳云汇奖学金 2022 年 10 月

  9. 贺鑫 北京大学优秀科研奖 2022 年 10 月

  10. 贺鑫 唐敖庆博士生学术论坛口头报告二等奖 2021年12月

  11. 贺鑫 北京大学三好学生奖 2021年9月

  12. 程祥松 北京大学三好学生标兵 2022年10月

  13. 程祥松 校长奖学金 2022年8月

  14. 李炳其 北京大学三等奖学金 2021年10月

  15. 李炳其 北京大学学习优秀奖 2021年10月

  16. 李炳其 校长奖学金 2022年8月

  17. 王崇斌 校长奖学金 2022年8月

  18. 尚游皓 北京大学优秀毕业生 2022年6月

  19. 尚游皓 北京市优秀毕业生 2022年6月

  20. 尚游皓 化学之星 2022年6月

  21. 尚游皓 秦靳奖学金 2021年10月

  22. 尚游皓 北京大学三好学生 2021年10月

  23. 王思涵 北京大学李彦宏奖学金 2022 年 10 月

  24. 王思涵 北京大学学习优秀奖 2021年10月

  25. 王思涵 北京大学二等奖学金 2021年10月

Postdocs

Please feel free to contact us for information on post-doctoral positions.

Please visit the link for the postdoc application procedure.

Postdoc fellowship programs for the one who has obtained his/her PhD in China. 1)博雅博士后项目(每年1月10日-3月20日以及9月1日-10月15日提交申请材料)https://postdocs.pku.edu.cn/tzgg/109250.htm 2)博士后创新人才支持计划

Boya postdoc fellowship program for international postdocs. [ Application periods: January 10 to March 20 (Round 1); September 1 to October 15 (Round 2) ]

Peking University also offers the BMS Junior Fellowship for both domestic and international postdocs. The application deadlines are slightly later than those of the Boya postdoc fellowship every year.


CCME Graduate Students

Please visit the link for the application procedure for international graduate students. The deadline is often at the end of November each year.

Peking University offers fellowships for international graduate students. It is required that the applicant should have a master degree before he/she is admitted for the PhD program in the College of Chemistry and Molecular Engineering.


  • Haifeng Zheng

    Graduate Student

    B.S. in Chemistry, Peking University

    PhD in January 2023

    Contributions in the group:

    1. Zhijun Zhang, Xinzijian Liu, Zifei Chen, Haifeng Zheng, Kangyu Yan, Jian Liu, "A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics", Journal of Chemical Physics, 147, 034109 (2017)

    2. GPU coding of the "middle" thermostat scheme in AMBER

  • Xin He

    Graduate Student

    B.S. in Chemistry, Peking University

    Contributions in the group:

    1. Xin He, Baihua Wu, Tom Rivlin, Jian Liu, Eli Pollak*, "Transition Path Flight Times and Nonadiabatic Electronic Transitions", Journal of Physical Chemistry Letters, 13, 30, 6966-6974 (2022)

    2. Xin He, Baihua Wu, Youhao Shang, Binqi Li, Xiangsong Cheng, Jian Liu, "New Phase Space Formulations and Quantum Dynamics Approaches", Wiley Interdisciplinary Reviews-Computational Molecular Science, e1619 (2022)

    3. Jian Liu, Xin He, Baihua Wu, "Unified formulation for phase space mapping models for nonadiabatic quantum dynamics", Accounts of Chemical Research, 54, 23, 4215–4228 (2021)

    4. Xin He, Baihua Wu, Zhihao Gong, Jian Liu, "Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics", Journal of Physical Chemistry A, 125, 31, 6845–6863 (2021)

    5. Xin He, Zhihao Gong, Baihua Wu, and Jian Liu, "Negative Zero-Point-Energy Parameter in the Meyer–Miller Mapping Model for Nonadiabatic Dynamics", Journal of Physical Chemistry Letters, 12, 2496–2501 (2021) (共同一作)

    6. Xin He, Jian Liu, "A new perspective for nonadiabatic dynamics with phase space mapping models", Journal of Chemical Physics, 151, 024105 (2019)

  • Baihua Wu

    Graduate Student

    B.S. (Double major in Chemistry and Mathematics), University of Science and Technology Beijing (USTB, 北京科技大学)

    Contributions in the group:

    1. Xin He, Baihua Wu, Tom Rivlin, Jian Liu, Eli Pollak*, "Transition Path Flight Times and Nonadiabatic Electronic Transitions", Journal of Physical Chemistry Letters, 13, 30, 6966-6974 (2022)

    2. Xin He, Baihua Wu, Youhao Shang, Binqi Li, Xiangsong Cheng, Jian Liu, "New Phase Space Formulations and Quantum Dynamics Approaches", Wiley Interdisciplinary Reviews-Computational Molecular Science, e1619 (2022)

    3. Jian Liu, Xin He, Baihua Wu, "Unified formulation for phase space mapping models for nonadiabatic quantum dynamics", Accounts of Chemical Research, 54, 23, 4215–4228 (2021)

    4. Xin He, Baihua Wu, Zhihao Gong, Jian Liu, "Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics", Journal of Physical Chemistry A, 125, 31, 6845–6863 (2021)

    5. Xin He, Zhihao Gong, Baihua Wu, and Jian Liu, "Negative Zero-Point-Energy Parameter in the Meyer–Miller Mapping Model for Nonadiabatic Dynamics", Journal of Physical Chemistry Letters, 12, 2496–2501 (2021)

  • Weihao Liang

    Graduate Student

    B.S. in Chemistry, University of Science & Technology of China (USTC,中国科学技术大学)

  • Xiangsong Cheng

    Graduate Student

    B.S. in Chemistry, Peking University

    Contributions in the group:

    1. Xin He, Baihua Wu, Youhao Shang, Binqi Li, Xiangsong Cheng, Jian Liu, "New Phase Space Formulations and Quantum Dynamics Approaches", Wiley Interdisciplinary Reviews-Computational Molecular Science, e1619 (2022)

  • Youhao Shang

    Graduate Student

    B.S. in Chemistry, Peking University

    Contributions in the group:

    1. Xin He, Baihua Wu, Youhao Shang, Binqi Li, Xiangsong Cheng, Jian Liu, "New Phase Space Formulations and Quantum Dynamics Approaches", Wiley Interdisciplinary Reviews-Computational Molecular Science, e1619 (2022)

  • Chongbin Wang

    Graduate Student

    B.S. in Chemistry, Peking University

  • Bingqi Li

    Graduate Student

    B.S. in Chemistry, Peking University

    Contributions in the group:

    1. Xin He, Baihua Wu, Youhao Shang, Binqi Li, Xiangsong Cheng, Jian Liu, "New Phase Space Formulations and Quantum Dynamics Approaches", Wiley Interdisciplinary Reviews-Computational Molecular Science, e1619 (2022)

  • Haocheng Lu

    Graduate Student

    B.S. in Chemistry, Peking University


  • Visiting Graduate Students

  • Cong Wang

    Graduate Student

    Sep. 2015-Present, Beijing Normal University(北京师范大学)

    Sep. 2011-Jul. 2015, B.S. in Chemistry, Nankai University(南开大学)

    PhD in June 2022

    Publications in the group:

    1. <Cong Wang, Lihan Zhang, Jian Liu, Jiushu Shao, "Generalized Fourth-order Decompositions of Imaginary Time Path Integral: Implication of the Harmonic Oscillator", Chinese Journal of Chemical Physics, 35(3), 516-536 (2022)

    2. Dezhang Li, Xu Han, Yichen Chai, Cong Wang, Zhijun Zhang, Zifei Chen, Jian Liu, Jiushu Shao, "Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics", Journal of Chemical Physics, 147, 184104 (2017) [https://doi.org/10.1063/1.4996204] Supplementary material [pdf version]

CCME Undergraduate Students

Every student is welcome to audit the group meeting and complete the undergraduate thesis in our group.


  • Sihan Wang

    Undergraduate Student

    B.S. in Chemistry, Peking University