School of Physics, Peking University

Welcome to our Group

Our research focuses on computer simulations of material properties, covering a wide range of first-principles methods in condensed matter physics and theoretical chemistry, as well as some fundamental theories in statistical physics. These methods and theories include, for example: path-integral methods for the description of statistical nuclear quantum effects (closed-path & open-path, distinguishable particles and bosonic or fermionic systems), the instanton method for quantum tunneling, the initial value representation method for quantum dynamics, crystal structure matching for solid-solid phase transitions, non-equilibrium Green's function theory for quantum friction and quantum dragging, and the Yang-Lee theory for phase transitions.

Highlights

Nat. Commun. 11, 1689 (2020)
Recent Publications more

 

1."Lattice Polarity Manipulation of Quasi‐vdW Epitaxial GaN Films on Graphene Through Interface Atomic Configuration" Adv. Mater. 34, 2106814 (2022)

2."Engineering of atomic-scale flexoelectricity at grain boundaries" Nat. Commun. 13, 216 (2022)

3."Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface" Sci. Adv. 8, eabo2675 (2022)

4."Dynamic phase transition theory" arXiv preprint, arXiv:2201.08566 (2022)

5."Nonperturbative ab initio approach for calculating the electrical conductivity of a liquid metal" Phys. Rev. B 105, 155148 (2022)

6."Determination of concerted or stepwise mechanism of hydrogen tunneling from isotope effects: Departure between experiment and theory" J. Chem. Phys. 156, 124304 (2022)

7."Dynamic Nature of High-Pressure Ice VII" Phys. Rev. Lett. 126, 185501 (2021)

8."Structural phase transition and Goldstone-like mode in hexagonal BaMnO3" Phys. Rev. B 103, 024101 (2021)

9."Structural and electronic properties of solid molecular hydrogen from many-electron theories" Phys. Rev. B 103, 054111 (2021)

10."First-principles estimation of the superconducting transition temperature of a metallic hydrogen liquid" Phys. Rev. B 104, 184516 (2021)

11."Exciton-polariton properties of hexagonal BN-based microcavity and their potential applications in BEC and superconductivity" Phys. Rev. B 104, 205307 (2021)

12."Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways" arXiv preprint, arXiv:2110.08873 (2021)

13."Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice" Nature 577, 60 (2020)

14."Origins of fast diffusion of water dimers on surfaces" Nat. Commun. 11, 1689 (2020)

15."Quantum paraelectricity of BaFe12O19" Phys. Rev. B 101, 104102 (2020)

16."Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride" Phys. Rev. B 102, 045117 (2020)

17."Superconducting transition temperatures of metallic liquids" Phys. Rev. Research 2, 013340 (2020)

18."The quantum nature of hydrogen" Int. Rev. Phys. Chem. 38, 35-61 (2019)

19."Transparent proton transport through a two-dimensional nanomesh material" Nat. Commun. 10, 3971 (2019)

20."Quantum dynamics simulations: combining path integral nuclear dynamics and real-time TDDFT" Electronic Structure 1, 044005 (2019)

 

1."Lattice Polarity Manipulation of Quasi‐vdW Epitaxial GaN Films on Graphene Through Interface Atomic Configuration" , 2106814 (2022)

2."Engineering of atomic-scale flexoelectricity at grain boundaries" , 216 (2022)

3."Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface" , eabo2675 (2022)

4."Dynamic phase transition theory" , arXiv:2201.08566 (2022)

5."Nonperturbative ab initio approach for calculating the electrical conductivity of a liquid metal" , 155148 (2022)

6."Determination of concerted or stepwise mechanism of hydrogen tunneling from isotope effects: Departure between experiment and theory" , 124304 (2022)

7."Dynamic Nature of High-Pressure Ice VII" , 185501 (2021)

8."Structural phase transition and Goldstone-like mode in hexagonal BaMnO3" , 024101 (2021)

9."Structural and electronic properties of solid molecular hydrogen from many-electron theories" , 054111 (2021)

10."First-principles estimation of the superconducting transition temperature of a metallic hydrogen liquid" , 184516 (2021)

11."Exciton-polariton properties of hexagonal BN-based microcavity and their potential applications in BEC and superconductivity" , 205307 (2021)

12."Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways" , arXiv:2110.08873 (2021)

13."Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice" , 60 (2020)

14."Origins of fast diffusion of water dimers on surfaces" , 1689 (2020)

15."Quantum paraelectricity of BaFe12O19" , 104102 (2020)

16."Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride" , 045117 (2020)

17."Superconducting transition temperatures of metallic liquids" , 013340 (2020)

18."The quantum nature of hydrogen" , 35-61 (2019)

19."Transparent proton transport through a two-dimensional nanomesh material" , 3971 (2019)

20."Quantum dynamics simulations: combining path integral nuclear dynamics and real-time TDDFT" , 044005 (2019)