Research Experience
2019 - present Vice Director, Institute of Theoretical and Computational Chemistry, Peking University
2014 – present Affiliated Faculty Member, Center for Computational Science & Engineering, Peking University
2012 – present Faculty Member, PI, College of Chemistry and Molecular Engineering, Peking University
2011 – 2012 Research Associate, Stanford University
2005 – 2011 Postdoc/Research Associate, University of California, Berkeley
2000 – 2005 Ph.D. in Chemistry, University of Illinois at Urbana-Champaign
1995 – 2000 B.S. in Polymer Science and Engineering, University of Science & Technology of China
Services
Member, Committee for Theoretical Chemistry, Chinese Chemical Society, August 2022-present
Member, Committee for Chemical Dynamics, Chinese Chemical Society, May 2018-present
Research Interests
Our research interests focus on theories and methodologies of quantum/semiclassical dynamics and quantum statistics for molecular systems. Development of such theories and methods would lead to prediction of dynamic, spectroscopic, and thermodynamic properties where nuclear quantum effects (including zero point energy, tunneling, decoherence, and coherence effects) become important at low temperatures and/or in realistic systems that contain light atoms such as hydrogen, helium, and even lithium. To understand phenomena (of importance of nuclear quantum effects) at the atomistic level has presented challenging frontiers in modern physical chemistry. The projects include：
- (Path Integral) Molecular Dynamics Methods [for (quantum) statistic mechanics];
- Path Integral Liouville Dynamics [for quantum dynamics];
- Dynamics and Thermodynamics for Multi-Electronic-State Systems.
Selected Honors and Awards
- Zhong-Chen YuLan Teaching Award, 2022
- QiuShi Teaching Award, 2022
- Pople Medal, Asia-Pacific Association of Theoretical and Computational Chemists, 2019
- PKU Outstanding Teaching Team Award , 2019
- QSCP Promising Scientist Prize of Centre de Mécanique Ondulatoire Appliquée (CMOA), 2018
- 3rd Prize of Peking University Young Teacher Contest ，2018
- Concord Teaching Award, 2016
- Chinese Chemical Society Tang Au-Qing Young Investigator Award in Theoretical Chemistry , 2015
- The National Science Fund for Distinguished Young Scholars
Recent Publications
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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.2c014251 [Invited contribution]
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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) https://doi.org/10.1002/wcms.1619 [Invited contribution. Front Cover.]
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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]
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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]
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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]
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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']
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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
- 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
- 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
- The 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology, June 19-24, 2022, Toruń, Poland
- The CECAM Workshop “Challenges of molecular spectroscopy: Theory meets experiment”, June 13-17, 2022, Lausanne, Switzerland
- 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
- The XXth International Workshop on Quantum Atomic and Molecular Tunneling Systems, May 15-20, 2022, Canmore, Canada
- 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)
