Baihua Wu

PostDoc (Boya Felloswhip Program)

Institute of Theoretical and Computational Chemistry

College of Chemistry and Molecular Engineering

Peking University

Beijing 100871, China

Email: wubaihua[AT]pku.edu.cn; wubaihua19[AT]gmail.com

Education/Work Experience

• July 2024-present,

  PostDoc (Boya Felloswhip Program) in Theoretical Chemistry,

  Peking University.

  Advisor: Prof. Jian Liu

• Sept. 2019-June 2024,

  Ph.D. in Theoretical Chemistry,

  Peking University.

  Advisor: Prof. Jian Liu

  Thesis: Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics

• Sept. 2015-June 2019,

  B.S. in Chemistry and Mathematics,

  University of Science and Technology Beijing.

  Advisor: Prof. Feiwu Chen

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Research Interests

• Phase space mapping theory of quantum mechanics
• Trajectory-based nonadiabatic dynamics
• Electronic structure theory and its applications

Honors & Awards

• Award for Scientific Research, Peking University, 2023
• CIB Scholarship, Peking University, 2023
• Award for Scientific Poster, Organizing Committee of the 18th Nation Conference on Chemical Dynamics, 2023
• Award for Scientific Oral Presentation, Organizing Committee of the 4rd Frontier Forum for Physical Chemistry Graduates, Peking University, 2022
• CIB Scholarship, Peking University, 2022
• Award for Scientific Research, Peking University, 2022
• Award for Scientific Poster, Organizing Committee of the 17th Nation Conference on Chemical Dynamics, 2022
• Wai Wing Lee Scholarship, Peking University, 2021
• Award for Scientific Research, Peking University, 2021

Publications:

(†: co-first authors; *: corresponding author)

1. Xin He, Xiangsong Cheng, Baihua Wu, Jian Liu*, “Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space”, Journal of Physical Chemistry Letters, 2024, 15, 5452-5466 [Link]
2. Baihua Wu, Xin He, Jian Liu*, “Nonadiabatic Field on Quantum Phase Space: A Century after Ehrenfest”, Journal of Physical Chemistry Letters, 2024, 15, 644−658 [Link]
3. Jie Peng†, Xin He†, Yao Li, Jianxin Guan, Baihua Wu, Xinmao Li, Zhihao Yu, Jian Liu*, Junrong Zheng*, “Restriction of Crossing Conical Intersections: The Intrinsic Mechanism of Aggregation-Induced Emission”, Physical Chemistry Chemical Physics, 2023, 25, 12342 [Link]
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, Edited by Chaoyuan Zhu, Jenny Stanford Publishing, 2022 [Link]
5. Xin He† , Baihua Wu†, Tom Rivlin, Jian Liu*, Eli Pollak*, “Transition Path Flight Times and Nonadiabatic Electronic Transitions”, Journal of Physical Chemistry Letters, 2022, 13, 30, 6966-6974 [Link]
6. 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, 2022, 12, e1619 [Link]
7. Jian Liu*, Xin He, Baihua Wu, “Unified formulation for phase space mapping models for nonadiabatic quantum dynamics”, Accounts of Chemical Research, 2021, 54, 23, 4215–4228 [Link]
8. Xin He, Baihua Wu, Zhihao Gong, Jian Liu*, “Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics”, Journal of Physical Chemistry A, 2021, 125, 31, 6845–6863 [Link] [Correction]
9. 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, 2021, 12, 2496–2501 [Link]

Presentations & Talks

• “Phase Space Nonadiabatic Dynamics with Nonadiabatic Field“

  Poster. International Workshop on New Advances in Theoretical and Computational Molecular Sciences for Complex and Quantum Processes (TMCQ2024), Seoul, Korea, July 2024

• “Nonadiabatic Field“

  Oral Presentation. The 34th CCS Congress, Guangzhou, June 2024.

• “Phase Space Nonadiabatic Dynamics with Nonadiabatic Field“

  Poster. The 5th Frontier Forum for Physical Chemistry Graduates, Beijing, May 2024.

• “Comprehensive Phase Space Mapping Model for Nonadiabatic Quantum Dynamics”

  Poster. The 18th National Conference on Chemical Dynamics, Dalian, August 2023.

  (Scientific Poster)

• “Phase Space Mapping Approaches for Nonadiabatic Dynamics“

  Poster. The 33rd CCS Congress, Qingdao, June 2023.

• “Phase Space Mapping Approaches for Nonadiabatic Dynamics“

  Oral Presentation (online format). The 4rd Frontier Forum for Physical Chemistry Graduates, Beijing, November 2022.

  (Scientific Presentation) [Video Link]

• “Constraint Mapping Phase Space Nonadiabatic Dynamics“

  Poster. The 17th National Conference on Chemical Dynamics, Huangshan, August 2022.

  (Scientific Poster)

• “Novel Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics“

  Oral Presentation (online format). ACS Fall 2022, Chicago, USA, August 2022.

• “Nonadiabatic Dynamics Methods Based On Constrained Phase Space Mapping Model“

  Poster. The 14th National Conference of Quantum Chemistry, Shanghai, October 2021

Teaching

• TA, Quantum Chemistry, Peking University, 2022 Spring
• TA, Advanced Physical Chemistry, Peking University, 2021 Fall
• TA, Theoretical and Computational Chemistry II, Peking University, 2020 Fall