School of Physics, Peking University

Welcome to our Group
Our research focuses on computer simulations of material properties. Using concepts from quantum mechanics to statistical mechanics, we apply and develop first-principle methods to study, for example, chemical reaction on surface, phase diagram of hydrogen and water, electronic excitations in semiconductors,etc
Our Work
▶ Research Method
     ▷ Path-integral enters:
 Physical Problems
      Water-metal interface
              Water-metal interface is an important issue at the core of several fields
     ▷ Impact of quantum nuclear effects on H-bond strength
      Hydrogen phase diagram
 Work in Process
     ▷ Based on the current program
               Proton transport along 1D water chain
Soft Phonon
Thermal Conductivity
     ▷ New Program
     ▷ New function
              Real-time precession: CMD, RPMD
 Enhanced Sampling method in PI scheme
News and Events more
Wei's new paper 'Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals' was published on Phys. Rev. Lett. 2017/09
Our joint work " Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling" was recently published by Science. 2016/08/30
Yexin got a faculty position in Hunan University, congratuations! 2016/08/30
Our joint paper "Direct visualization of concerted proton tunneling in a water nanocluster" was recently published by Nature Physics. 2015/02/16
Xinzheng Li joined the advisory editorial boards of the following two journals: the J. Phys.: Condens. Matter and the Chemical Physics. 2014/11/01
Ji Chen's new paper "An unconventional bilayer ice structure on a Nacl(001) film" was published on Nature Communications, congratulations! 2014/05/30
Our joint paper "Real-space imaging of interfacial water with submolecular resolution" was published on Nature Materials. 2014/01/08
Recent Publications more


10."Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals"Feng, Y., Chen, J., Fang, W., Wang, E. G., Michaelides, A. and Li, X. Z. J. Phys. Chem. Lett., 2017, 8 (24), pp 6009–6014

9."Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals"Wei Fang, Jeremy O. Richardson, Ji Chen, Xin-Zheng Li, and Angelos Michaelides Phys. Rev. Lett. 119, 126001 (2017)

8."Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs". Wei Fang, Ji Chen, Mariana Rossi, Yexin Feng, Xin-Zheng Li, and Angelos Michaelides J. Phys. Chem. Lett. 10.1021 (2016)

7."Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling". Jing Guo, Jing-Tao Lü, Yexin Feng, Ji Chen, Jinbo Peng, Zeren Lin, Xiangzhi Meng, Zhichang Wang, Xin-Zheng Li, En-Ge Wang, Ying Jiang. Science 10.1126 (2016)

6."Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds", Yexin Feng, Ji Chen, Xin-Zheng Li, Enge Wang, Chin. Phys. B 013104 (2016)

5."A fully quantum description of the free-energy in high pressure hydrogen",Ji Chen, Yexin Feng, Xinzheng Li, Enge Wang, Acta Physica Sinica, 64, 183101 (2015)

4."Supercritical phenomenon of hydrogen beyond the liquid-liquid phase transition",Renzhong Li, Ji Chen, Xin-Zheng Li,Enge Wang, Limei Xu, New J. Phys. 17, 063023 (2015)

3."Direct visualization of concerted proton tunnelling in a water nanocluster",Xiangzhi Meng, Jing Guo,Jinbo Peng,Ji Chen,Zhichang Wang,Jun-Ren Shi,Xin-Zheng Li,En-Ge Wang,Jiang Ying, Nature Physics 11, 235–239 (2015)

2."Nuclear quantum effects on the high pressure melting of dense lithium",Yexin Feng, Ji Chen, Dario Alfè, Xin-Zheng Li, and Enge Wang, J. Chem. Phys. 142, 064506 (2015)

1."Direct Observation of Ordered Configurations of Hydrogen Adatoms on Graphene", Chenfang Lin, Yexin Feng, Yingdong Xiao, Michael Dürr, Xiangqian Huang, Xiaozhi Xu, Ruguang Zhao, Enge Wang, Xin-Zheng Li, Zonghai Hu, Nano Lett. 15, 903 − 908 (2015)