Jian Liu Group @PKU

Theoretical Chemistry / Chemical Dynamics

Prof. Liu

Education/Work Experience

Services

Selected Honors and Awards

Recent Publications

  1. Xinzijian Liu, Zifei Chen, Dezhang Li, Jian Liu, "Three alternative versions of path integral Liouville dynamics", Journal of Physical Chemistry C, [Invited Feature Article, (in preparation)]

  2. Zhijun Zhang, Zifei Chen, Jian Liu, "Path integral Liouville dynamics simulations of vibrational spectra of formaldehyde, hydrogen peroxide, and zundel cation" (in preparation)

  3. Zhijun Zhang, Xinzijian Liu, Kangyu Yan, Mark Tuckerman, Jian Liu, "A unified efficient thermostat scheme for systems with constraints", (in preparation)

  4. Yun-an Yan, Jian Liu, Jiushu Shao, "A semiclassical initial-value representation for quantum propagator and Boltzmann propagator", Journal of Computational Chemistry, (Invited Contribution, accepted)

  5. 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)

  6. 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)

  7. 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/10.1080/00268976.2018.1434907 Invited article for the special topic issue "Molecular Physics in China"] Free eprints [arXiv preprint]

  8. 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/cjcp1711223 Invited article for the CJCP special topic issue on "Chemical Dynamics"] pdf version from the CJCP website [arXiv preprint]

  9. 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/10.1063/1.5005059 Invited article for the JCP special topic issue on "Nuclear Quantum Effects"] [arXiv preprint]

  10. 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/10.1063/1.4996204] Supplemental material [arXiv preprint]

  11. 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] Supplemental material [arXiv preprint]

  12. 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] [arXiv preprint]

  13. 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] [arXiv preprint]

  14. 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] Supplemental material (on normal-mode PIMD) [arXiv preprint (Paper + Supplemental materical)]

  15. 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]

  16. 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

  17. 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)

  1. The 9th Asia-Pacific Conference on Theoretical and Computational Chemistry (APCTCC-9), (Plenary Lecture), Sep 30–Oct 3, 2019, Sydney, Australia

  2. The 10th congress of the International Society of Theoretical Chemical Physics (ISTCP-X), July 11-17, 2019, Tromsø, Norway

  3. CECAM Workshop "Recent developments in quantum molecular dynamics", June 2019, Lyon, France

  4. Telluride Workshop "Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems", June 10-14, 2019, Telluride, Colorado, USA

  5. 2019 International Symposium on Quantum Effects in Chemistry and Biology, June 1-3, 2019, New York University-Shanghai

  6. The Spring 2019 American Chemical Society National Meeting, March 31-April 4, 2019, Orlando, Florida

  7. Mathematical Analysis and Computation for Quantum Systems, January 4-6, 2019, Beijing

  8. International Symposium on Chemical Concepts from Theory and Computation, December 8-10, 2018, Changsha

  9. Quantum International Frontiers 2018, October 17-21 2018, Changsha

  10. The 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), September 23-29, 2018, Kruger National Park Area, South Africa

  11. CSRC Workshop "Quantum Coherence in Energy Transfer and Conversion", Sep. 18-20, 2018, Beijing

  12. The 4th National Symposium on Ultrafast Spectroscopy, July 15-18, 2018, Shanghai

  13. Computational Chemical Dynamics: A Symposium in Honor of Donald J. Kouri's 80th birthday, June 12, 2018, Shanghai

  14. The 31st Chinese Chemical Society Annual National Meeting, May 5-8, 2018, Hangzhou

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

  16. Workshop on Nonlinear Optical Spectroscopy and Dynamics of Complex Systems (in honor of Shaul Mukamel's 69th birthday), December 9, 2017, Hefei

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

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

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

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

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

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

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

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

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

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

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

  28. 2016 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry, August 12-14, 2016, Nanchang, Jiangxi

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

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

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

  32. 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.

Please visit the link for the postdoc application procedure.

Postdoc fellowship programs for the one who has obtained his/her PhD in China. 1)博雅博士后项目(每年1月10日-3月20日以及9月1日-10月15日提交申请材料) 2)博士后创新人才支持计划

Boya postdoc fellowship program for international postdocs. [ Application periods: January 10 to March 20 (Round 1); September 1 to October 15 (Round 2) ]

Peking University also offers other types of fellowships for international postdocs. The application deadline is in November every year.

Peking University also offers the special postdoc fellowship for the one who obtained/will obtain his/her PhD from the top 100 universities of the THE ranking. (PKU accepts the application throughout the whole year. No deadline for this case.)


  • 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

    Publications in the group:

    1. 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/cjcp1711223 Invited article for the CJCP special topic issue on "Chemical Dynamics"]

    2. 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/10.1063/1.4996204] Supplementary material

    3. 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

    4. 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]

  • Shasha Yi

    Postdoc

    Postdoc, Liu group, May 2018-Present

    Ph.D., Institute of Theoretical Chemistry, Jilin University Sep. 2014-Dec. 2017

    M.S., Institute of Theoretical Chemistry, Jilin University, Aug. 2012-Jul. 2014

  • Yang Xu

    Postdoc

    Postdoc, Liu group, Aug. 2018-Present

    Ph.D., Institute of Chemistry, Chinese Academy of Sciences, Sep. 2012-Jul. 2018

  • Shawkat M. Islam

    Postdoc

    Postdoc, Liu group, will start by Dec. 2018

    Ph.D., Swinburne University of Technology, Australia, Mar. 2014-Aug. 2018

CCME Graduate Students

Please visit the link for the application procedure for international graduate students. The deadline is often at the end of November each year.

Peking University offers fellowships for international graduate students. It is required that the applicant should have a master degree before he/she is admitted for the PhD program in the College of Chemistry and Molecular Engineering.


  • 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

    Publications in the group:

    1. 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/cjcp1711223 Invited article for the CJCP special topic issue on "Chemical Dynamics"]

    2. 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/10.1063/1.4996204] Supplementary material

    3. 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

    4. 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]

  • 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

    Publications in the group:

    1. 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/cjcp1711223 Invited article for the CJCP special topic issue on "Chemical Dynamics"]

    2. 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/10.1063/1.4996204] Supplementary material

    3. 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

  • Xinzijian Liu

    Graduate Student

    Sep. 2016-Present, Peking University

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

    Publications in the group:

    1. 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/10.1080/00268976.2018.1434907 Invited article for the special topic issue "Molecular Physics in China"] Free eprints

    2. 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/10.1063/1.5005059 Invited article for the JCP special topic issue on "Nuclear Quantum Effects"]

    3. 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

    4. 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

    5. 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]

  • Kangyu Yan

    Graduate Student

    Sep. 2016-Present, Peking University

    Sep. 2012-Jul. 2016, B.S. in Chemistry, University of Science & Technology of China (USTC)

    Publications in the group:

    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/10.1063/1.4991621] Supplementary material

  • Haifeng Zheng

    Graduate Student

    Sep. 2016-Present, Peking University

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

    Publications in the group:

    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/10.1063/1.4991621] Supplementary material

  • Haoyu Lin

    Graduate Student

    Sep. 2018-Present, Peking University

    Sep. 2014-Jul. 2018, B.S. in Chemistry, Shandong University


  • Other Graduate Students

  • Cong Wang

    Graduate Student

    Sep. 2015-Present, Beijing Normal University

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

    Publications in the group:

    1. 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/10.1063/1.4996204] Supplementary material

  • Lihan Zhang

    Graduate Student

    Sep. 2015-Present, School of Physics, Peking University

    Sep. 2011-Jul. 2015, B.S. in Physics, Southeast University