Liu Group @PKU

Theoretical Chemistry / Chemical Dynamics

Prof. Liu

Education/Work Experience

Services

Selected Honors and Awards

Recent Publications

  1. Dezhang Li, Xu Han, Yichen Chai, Cong Wang, Zifei Chen, Zhijun Zhang, Jian Liu, Jiushu Shao, "Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics", (submitted)

  2. 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/10.1063/1.4991621] Supplementary material

  3. 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/10.1063/1.4973708]

  4. 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/10.1063/1.4967815]

  5. 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/10.1063/1.4954990] Supplementary material

  6. 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/10.1063/1.4939953]

  7. 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] Supporting Information

  8. 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]

Recent Invited Talks (in conferences)

  1. The 8th Asia-Pacific Conference of Theoretical and Computational Chemistry, December 15-17, 2017, Mumbai, India

  2. The 22nd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXII), October 16-24, 2017, Changsha

  3. The 15th National Conference of Chemical Dynamics, August 18-21, 2017, Nanjing

  4. Telluride Workshop "Quantum Effects in Condensed-Phase Systems", July 24-28, 2017, Telluride, Colorado, USA

  5. Telluride Workshop "Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems", July 17-21, 2017, Telluride, Colorado, USA

  6. The 13th National Conference of Quantum Chemistry (NCQC), June 8-11, 2017, Dalian

  7. The 6th Chinese-French Workshop in Theoretical Chemistry, May 7-10, 2017, Xiamen

  8. The 10th International Conference on Computational Physics (ICCP10), January 16-20, 2017, Macau

  9. The 3rd China-Japan-Korea Workshop on Theoretical and Computational Chemistry, January 11-13, 2017, KAIST, South Korea

  10. The 3rd Jilin University Workshop on Theoretical and Computational Chemistry, January 7-9, 2017, Changchun

  11. 2016 Workshop on Computational Statistical Mechanics of Complex Systems, November 25-28, 2016, Shengzhen

  12. The 4th International Conference on Molecular Simulation (ICMS 2016), October 23-26, 2016, Shanghai

  13. The 7th Cross-Strait Theoretical and Computational Chemistry Conference, October 14-18, 2016, Changsha, Hunan

  14. 2016 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry, August 12-14, 2016, Nanchang, Jiangxi

  15. The 9th Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX), July 17-22, 2016, Grand Forks, North Dakota, USA

  16. The 30th Annual Meeting of Chinese Chemical Society, July 1-4, 2016, Dalian, Liaoning

  17. KI-Net Conference on Mathematical and Computational Methods in Quantum Chemistry, May 13-16, 2016, Yale University, New Haven, Connecticut, USA

  18. The 7th Asia-Pacific Conference of Theoretical and Computational Chemistry, January 25-28, 2016, Kaohsiung, Taiwan

Postdocs

Please feel free to contact us for information on post-doctoral positions.


  • Zhijun Zhang

    Postdoc

    Postdoc, Liu group, Apr. 2015-Present

    Research Assistant, Liu group, Dec. 2014-Mar. 2015

    Thermodynamics Calculation Engineer, Process Integration Limited, Aug. 2011-Nov. 2014

    Ph.D. in Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Sep. 2003-Jul. 2011

    B.S. in Chemistry, Peking University, Sep. 1999-Jul. 2003

    CV

    Email: zzj.99 (AT) pku.edu.cn

Graduate Students

  • Dezhang Li

    Graduate Student

    Dec. 2014, Joined the group

    Sep. 2014-Present, Peking University

    Sep. 2010-Jul. 2014, B.S. (Double major in Chemistry and Mathematics), Nankai University

    CV

    Email: lidezhang (AT) pku.edu.cn

  • Zifei Chen

    Graduate Student

    Sep. 2015-Present, Peking University

    Jan. 2015-May 2015, B.S. thesis in the group

    Sep. 2011-Jul. 2015, B.S. in Chemistry, Lanzhou University

    CV

    Email: chenzifei (AT) pku.edu.cn

  • Xinzijian Liu

    Graduate Student

    Sep. 2016-Present, Peking University

    Sep. 2012-Jul. 2016, B.S. (Double major in Chemistry and Mathematics), Peking University

    Email: liuxinzijian (AT) pku.edu.cn

  • Kangyu Yan

    Graduate Student

    Sep. 2016-Present, Peking University

    Sep. 2012-Jul. 2016, B.S. in Chemistry, University of Science and Technology of China

    Email: 1601110321 (AT) pku.edu.cn

  • Haifeng Zheng

    Graduate Student

    Sep. 2016-Present, Peking University

    Sep. 2012-Jul. 2016, B.S. in Chemistry, Peking University

    Email: zhenghf (AT) pku.edu.cn


  • Visiting Graduate Students

  • Cong Wang

    Visiting Graduate Student

    Sep. 2015-Present, Beijing Normal University

    Sep. 2011-Jul. 2015, B.S. in Chemistry, Nankai University

    Email: frankcongwang (AT) mail.bnu.edu.cn

Alumni

  • Lu Pan

    Postdoc

    Mar. 2016-, PatentSino IP Firm (北京柏杉松知识产权代理事务所)

    Postdoc, Liu group, Apr. 2014-Mar. 2016

    Ph.D. in Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Sep. 2006-Jul. 2013

    B.S. in Chemistry, Nankai University, Sep. 2001-Jul. 2005


  • B.S. thesis students

    Name B.S. thesis Current position
    Yichen Chai 2017 Brown University (USA), graduate student
    Xu Han 2017 PKU, graduate student
    Xinzijian Liu 2016 PKU, graduate student
    Mengchen Yan 2016 The George Washington University (USA), graduate student
    Haifeng Zheng 2016 PKU, graduate student
    Minye Zhang 2015 PKU, graduate student