Liu, Jian (刘剑)特聘研究员；博士生导师；
物理化学，理论和计算化学，化学动力学和光谱,量子统计力学，量子动力学

Tel: +86-
E-mail:jianliupku AT pku.edu.cn
Research Group Webpage:http://old.chem.pku.edu.cn/liujian/
Education/Work ExperienceAffiliated Faculty Member, Center for Computational Science & Engineering, Peking University, 2014-present
Associate Professor, College of Chemistry and Molecular Engineering, Peking University, December 2012-present
Research Associate (with Prof. Todd J. Martinez), Stanford University, September 2011-December 2012
Postdoc/Research Associate (with Prof. William H. Miller), University of California, Berkeley, September 2005-August 2011
Ph.D. in Chemistry (Advisor: Prof. Nancy Makri), University of Illinois at Urbana-Champaign, 2005.
B.S. in Polymer Science and Engineering, University of Science & Technology of China, 2000
ServicesEditorial Advisory Board of the Journal of Physical Chemistry (A/B/C/Letters), January 2017-present
Top reviewer for The Journal of Chemical Physics 2017
Member, Committee for Chemical Dynamics, Chinese Chemical Society, May 2018-present
Member, Committee for Space, College of Chemistry and Molecular Engineering, Peking University
Member, Committee for Academic Degrees, College of Chemistry and Molecular Engineering, Peking University
Member, Committee for Academic Exchanges, College of Chemistry and Molecular Engineering, Peking University
One of the Principle Contributors for AMBER
Selected Honors and AwardsQSCP Promising Scientist Prize of CMOA (Centre de Mécanique Ondulatoire Appliquée), 2018
Pople Medal, Asia-Pacific Association of Theoretical and Computational Chemists， 2019
Chinese Chemical Society Tang Au-Qing Youth Award in Theoretical Chemistry (中国化学会唐敖庆理论化学青年奖), 2015
American Chemical Society Physical Chemistry Division Postdoctoral Research Award, 2012
NERSC Initiative for Scientific Exploration (NISE) Award, 2011
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
Teaching
Peking University Teaching Award, 2016
Recent PublicationsYun-an Yan, Jian Liu, Jiushu Shao, "A semiclassical initial-value representation for quantum propagator and Boltzmann propagator", Journal of Computational Chemistry, (Invited Contribution, accepted)
Zhijun Zhang, Kangyu Yan, Xinzijian Liu, Jian Liu, "A leap-frog algorithm-based efficient unified thermostat scheme via molecular dynamics", Chinese Science Bulletin， (Invited Contribution, accepted)
Haobin Wang, Xinzijian Liu, Jian Liu, "Accurate calculation of equilibrium reduced density matrix for the system-bath model: a multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach", Chinese Journal of Chemical Physics, 31, 446 (2018) (Invited Contribution)
Xinzijian Liu, Jian Liu, "Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water", Molecular Physics, 116(7-8), 755-779 (2018) [https://doi.org/10.1080/**.2018.** Invited article for the special topic issue "Molecular Physics in China"]
Dezhang Li, Zifei Chen, Zhijun Zhang, Jian Liu, "Understanding molecular dynamics with stochastic processes via real or virtual dynamics", Chinese Journal of Chemical Physics, 30, 735 (2017) [http://dx.doi.org/10.1063/1674-0068/30/cjcp** Invited article for the CJCP special topic issue on "Chemical Dynamics"]
Xinzijian Liu, Jian Liu, "Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems", Journal of Chemical Physics 148, 102319 (2018) [https://doi.org/10.1063/1.** Invited article for the JCP special topic issue on "Nuclear Quantum Effects"]
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.**]
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) [http://dx.doi.org/10.1063/1.**]
Jian Liu,"Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions", Journal of Chemical Physics, 146, 024110 (2017) [http://dx.doi.org/10.1063/1.**]
Jian Liu,"A unified theoretical framework for mapping models for the multi-state Hamiltonian", Journal of Chemical Physics, 145, 204105 (2016) [http://dx.doi.org/10.1063/1.**]
Jian Liu, Dezhang Li, Xinzijian Liu, "A simple and accurate algorithm for path integral molecular dynamics", Journal of Chemical Physics, 145, 024103 (2016) [http://dx.doi.org/10.1063/1.**]
Jian Liu, Zhijun Zhang, "Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane", Journal of Chemical Physics, 144, 034307 (2016) [http://dx.doi.org/10.1063/1.**]
Lihong Liu, Jian Liu, Todd Martinez, "Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base", Journal of Physical Chemistry B, 120, 1940 (2016) [http://dx.doi.org/10.1021/acs.jpcb.5b09838]
Jian Liu, Dezhang Li, Xinzijian Liu, "Further study of path integral Liouville dynamics", Scientia Sinica Chimica, 46, 27 (2016) [http://dx.doi.org/10.1360/N032015-00143 Invited article for the special issue for the Festschrift for Professor Lemin Li's 80th birthday]
Selected Recent Invited Talks (in conferences)The 9th Asia-Pacific Conference on Theoretical and Computational Chemistry (APCTCC-9), (Plenary Lecture), Sep 30–Oct 3, 2019, Sydney, Australia
The 10th congress of the International Society of Theoretical Chemical Physics (ISTCP-X), July 11-17, 2019, Troms?, Norway
CECAM Workshop "Recent developments in quantum molecular dynamics", June 2019, Lyon, France
The Spring 2019 American Chemical Society National Meeting, March 31-April 4, 2019, Orlando, Florida
Quantum International Frontiers 2018, October 17-21 2018, Changsha
The 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), September 23-29, 2018, Kruger National Park Area, South Africa
CSRC Workshop "Quantum Coherence in Energy Transfer and Conversion", Sep. 18-20, 2018, Beijing
The 4th National Symposium on Ultrafast Spectroscopy, July 15-18, 2018, Shanghai
Computational Chemical Dynamics: A Symposium in Honor of Donald J. Kouri's 80th birthday, June 12, 2018, Shanghai
The 31st Chinese Chemical Society Annual National Meeting, May 5-8, 2018, Hangzhou
The 8th Asia-Pacific Conference of Theoretical and Computational Chemistry, December 15-17, 2017, Mumbai, India
Workshop on Nonlinear Optical Spectroscopy and Dynamics of Complex Systems (in honor of Shaul Mukamel's 69th birthday), December 9, 2017, Hefei
The 22nd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXII), October 16-24, 2017, Changsha
The 15th National Conference of Chemical Dynamics, August 18-21, 2017, Nanjing
Telluride Workshop "Quantum Effects in Condensed-Phase Systems", July 24-28, 2017, Telluride, Colorado, USA
Telluride Workshop "Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems", July 17-21, 2017, Telluride, Colorado, USA
The 13th National Conference of Quantum Chemistry (NCQC), (Plenary Lecture), June 8-11, 2017, Dalian
The 6th Chinese-French Workshop in Theoretical Chemistry, May 7-10, 2017, Xiamen
The 10th International Conference on Computational Physics (ICCP10), January 16-20, 2017, Macau
The 3rd China-Japan-Korea Workshop on Theoretical and Computational Chemistry, January 11-13, 2017, KAIST, South Korea
2016 Workshop on Computational Statistical Mechanics of Complex Systems, November 25-28, 2016, Shengzhen
The 4th International Conference on Molecular Simulation (ICMS 2016), October 23-26, 2016, Shanghai
The 7th Cross-Strait Theoretical and Computational Chemistry Conference, October 14-18, 2016, Changsha, Hunan
2016 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry, August 12-14, 2016, Nanchang, Jiangxi
The 9th Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX), July 17-22, 2016, Grand Forks, North Dakota, USA
The 30th Annual Meeting of Chinese Chemical Society, July 1-4, 2016, Dalian, Liaoning
KI-Net Conference on Mathematical and Computational Methods in Quantum Chemistry, May 13-16, 2016, Yale University, New Haven, Connecticut, USA
The 7th Asia-Pacific Conference of Theoretical and Computational Chemistry, January 25-28, 2016, Kaohsiung, Taiwan