Biography
2019-present: Director/Vice Director, Institute of Theoretical and Computational Chemistry, Peking University
2014-present: Affiliated Faculty Member, Center for Computational Science & Engineering, Peking University
2012-present: Professor/Associate Professor, 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
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 real 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：
- Phase Space Formulations of Quantum Mechanics
- Path Integral Formulation of Quantum Mechanics
- Trajectory-based Dynamics Methods for Quantum/Classical Statistical Mechanics and Dynamics
- Quantum Molecular Dynamics Software
- Spectroscopy and Reaction Dynamics of Complex Molecular Systems in Bulk and at Interfaces
Selected Honors and Awards
• Minzhu Scholar Prize, 2023
• Pople Medal, Asia-Pacific Association of Theoretical and Computational Chemists, 2019
• QSCP Promising Scientist Prize of Centre de Mécanique Ondulatoire Appliquée (CMOA), 2018
• Chinese Chemical Society Tang Au-Qing Young Investigator Award in Theoretical Chemistry , 2015
• The National Science Fund for Distinguished Young Scholars
• Outstanding Advisor Award for Scientific Training of Undergraduate Students of Peking University, 2022
• Zhong-Chen YuLan Teaching Award, 2022
• QiuShi Teaching Award, 2022
• Outstanding Advisor Award for Undergraduate Thesis in Beijing, 2019
• PKU Outstanding Teaching Team Award , 2019
• 3rd Prize of Peking University Young Teacher Contest，2018
• Concord Teaching Award, 2016
Recent Publications
- Xin He, Xiangsong Cheng, Baihua Wu, Jian Liu, “Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space”, Journal of Physical Chemistry Letters, 15, 5452-5466 (2024) https://doi.org/10.1021/acs.jpclett.4c00793
- Baihua Wu, Xin He, Jian Liu, "Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest", Journal of Physical Chemistry Letters, 15(2), 644-658 (2024) (Invited Perspective)https://pubs.acs.org/doi/10.1021/acs.jpclett.3c03385
- Xin He, Baihua Wu, Youhao Shang, Bingqi 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.]
- 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]
- 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]
