Jian Liu Group @PKU
Theoretical Chemistry / Chemical Dynamics
Principal Investigator
Theoretical Chemistry / Chemical Dynamics
Institute of Theoretical and Computational Chemistry
College of Chemistry and Molecular Engineering
& Center for Computational Science & Engineering
& Beijing National Laboratory for Molecular Sciences,
Beijing, 100871, China
Tel: +86-10-62759052
Email: jianliupku (AT) pku.edu.cn
Orcid ID: http://orcid.org/0000-0002-2906-5858
Vice Director, Institute of Theoretical and Computational Chemistry, Peking University, 2019-present
Affiliated Faculty Member, Center for Computational Science & Engineering, Peking University, 2014-present
Faculty Member, College of Chemistry and Molecular Engineering, Peking University, December 2012-present
Research Associate, Stanford University, September 2011-December 2012
Postdoc/Research Associate, University of California, Berkeley, September 2005-August 2011
Ph.D. in Chemistry, University of Illinois at Urbana-Champaign, 2005.
B.S. in Polymer Science and Engineering, University of Science & Technology of China, 2000
Member, Committee for Theoretical Chemistry, Chinese Chemical Society, August 2022-present
Member, Committee for Chemical Dynamics, Chinese Chemical Society, May 2018-present
Zhong-Chen YuLan Teaching Award, 2022 (北京大学钟陈玉蘭奖教金)
QiuShi Teaching Award, 2022 (北京大学秋实奖教金)
Pople Medal, Asia-Pacific Association of Theoretical and Computational Chemists, 2019
PKU Outstanding Teaching Team Award (北京大学优秀教学团队奖), 2019
QSCP Promising Scientist Prize of Centre de Mécanique Ondulatoire Appliquée (CMOA), 2018
3rd Prize of Peking University Young Teacher Contest (北京大学第18届青年教师教学基本功比赛理工组三等奖)，2018
Concord Teaching Award, 2016
American Chemical Society Physical Chemistry Division Postdoctoral Research Award, 2012
Drickamer Fellowship (University of Illinois at Urbana-Champaign), 2003
Guo Moruo Scholarship (郭沫若奖学金) (University of Science & Technology of China), 1999 link
The National Science Fund for Distinguished Young Scholars（国家杰出青年基金）
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]
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]
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]
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]
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]
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']
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]
The 5th Conference of Theory and Applications of Computational Chemistry, September 4-9, 2023, Hokkaido University, Sapporo, Japan
The 10th Asia-Pacific Conference on Theoretical and Computational Chemistry (APCTCC-10), February 19–23, 2023, Quy Nhon, Vietnam
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)
2023 Workshop on Computational Statistical Mechanics of Complex Systems, October 28-30, 2023, Xiamen
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)
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)
The CECAM Workshop “Challenges of molecular spectroscopy: Theory meets experiment”, June 13-17, 2022, Lausanne, Switzerland (Presentation online)
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)
The XXth International Workshop on Quantum Atomic and Molecular Tunneling Systems, May 15-20, 2022, Canmore, Canada (Presentation online)
The 5th China-Japan-Korea Workshop on Theoretical and Computational Chemistry, January 12-14, 2022, Institute for Molecular Science, Japan (online format)
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
The International Chemical Congress of Pacific Basin Societies 2021, Symposium “Quantum Coherence in Energy Transfer”, December 15-20, 2021, Honolulu, Hawaii, USA
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
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
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
The 5th National Symposium on Ultrafast Spectroscopy, July 18-21, 2021, Qingdao, Shandong
CECAM Flag School “Path Integral Quantum Mechanics: From the Basics to the Latest Developments”, June 14-18, 2021 (Online format)
The 32th Annual Meeting of Chinese Chemical Society, April 19-22, 2021, Zhuhai, Guangdong
The Spring 2021 American Chemical Society National Meeting, April 5-16, 2021 (Online format)
刘歆子建 中国化学理论化学博士论文优秀奖 2022年8月
吴柏华 兴业银行奖学金 2022 年 10 月
吴柏华 北京大学优秀科研奖 2022 年 10 月
吴柏华 全国化学动力学会议优秀海报奖 2022年8月
吴柏华 李惠荣奖学金 2021年10月
吴柏华 优秀科研奖 2021年10月
贺鑫 HORIBA物理化学奖 2022 年 11 月
贺鑫 秦宛顺靳云汇奖学金 2022 年 10 月
贺鑫 北京大学优秀科研奖 2022 年 10 月
贺鑫 唐敖庆博士生学术论坛口头报告二等奖 2021年12月
贺鑫 北京大学三好学生奖 2021年9月
程祥松 北京大学三好学生标兵 2022年10月
程祥松 校长奖学金 2022年8月
李炳其 北京大学三等奖学金 2021年10月
李炳其 北京大学学习优秀奖 2021年10月
李炳其 校长奖学金 2022年8月
王崇斌 校长奖学金 2022年8月
尚游皓 北京大学优秀毕业生 2022年6月
尚游皓 北京市优秀毕业生 2022年6月
尚游皓 化学之星 2022年6月
尚游皓 秦靳奖学金 2021年10月
尚游皓 北京大学三好学生 2021年10月
王思涵 北京大学李彦宏奖学金 2022 年 10 月
王思涵 北京大学学习优秀奖 2021年10月
王思涵 北京大学二等奖学金 2021年10月
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.
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.
Graduate Student
B.S. in Chemistry, Peking University
PhD in January 2023
Contributions in the group:
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)
GPU coding of the "middle" thermostat scheme in AMBER
Graduate Student
B.S. in Chemistry, Peking University
Contributions in the group:
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)
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)
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)
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)
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)
Xin He, Jian Liu, "A new perspective for nonadiabatic dynamics with phase space mapping models", Journal of Chemical Physics, 151, 024105 (2019)
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:
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)
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)
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)
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)
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)
Graduate Student
B.S. in Chemistry, University of Science & Technology of China (USTC，中国科学技术大学)
Graduate Student
B.S. in Chemistry, Peking University
Contributions in the group:
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)
Graduate Student
B.S. in Chemistry, Peking University
Contributions in the group:
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)
Graduate Student
B.S. in Chemistry, Peking University
Graduate Student
B.S. in Chemistry, Peking University
Contributions in the group:
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)
Graduate Student
B.S. in Chemistry, Peking University
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:
<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)
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]
Every student is welcome to audit the group meeting and complete the undergraduate thesis in our group.
Undergraduate Student
B.S. in Chemistry, Peking University
September 5th, 2018, Founder Building, Beijing.
May 8th, 2021, Founder Building, Beijing.