199 citations · 752 across the 26 of their papers we have counts for
26 papers
Permutation invariant multi-scale full quantum neural network wavefunction
Pengzhen Cai, Yubing Qian, Li Deng +8
Solving the intricate quantum behavior of interacting particles is key to unlocking the mysteries of condensed matter, but capturing their complex correlations across different sca…
Spin-Triplet Topological Excitonic Insulators in Two-dimensional Materials
Huaiyuan Yang, Jiaxi Zeng, Yuelin Shao +3
Quantum spin-hall insulator (QSHI) processes nontrivial topology. We notice that the electronic structures of some particular QSHIs are favorable for realization of excitonic insul…
Complex phase diagram and supercritical matter
Xiao-Yu Ouyang, Qi-Jun Ye, Xin-Zheng Li
The supercritical region is often described as uniform with no definite transitions. The distinct behaviors of the matter therein (as liquid-like and gas-like), however, suggest ``…
Phonon transition across an isotopic interface
Ning Li, Ruochen Shi, Yifei Li +13
Natural materials usually consist of isotopic mixtures, for which different isotopic ratios can lead to distinct material properties such as thermal conductivity and nucleation pro…
Non-perturbative approach for calculating the electrical conductivity of a liquid metal
Xiao-Wei Zhang, Haoran Chen, En-Ge Wang +2
We propose a non-perturbative approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electro…
Dynamic phase transition theory
Qi-Jun Ye, Xin-Zheng Li
Thermodynamic conventions suffer from describing dynamical distinctions, especially when the structural and energetic changes induced by localized rare events are insignificant. By…
Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways
Xiao-Wei Zhang, Kaichen Xie, En-Ge Wang +2
Exciton-phonon coupling (ExPC) is crucial for energy relaxation in semiconductors, yet the first-principles calculation of such coupling remains challenging, especially for low-dim…
First-principles estimation of the superconducting transition temperature of a metallic hydrogen liquid
Haoran Chen, Xiao-Wei Zhang, Xin-Zheng Li +1
We present a first-principles implementation of the stochastic path-integral approach proposed by Liu et al. [H. Liu, Y. Yuan, D. Liu, X.-Z. Li, and J. Shi, Phys. Rev. Research 2,…
Engineering of Atomic-Scale Flexoelectricity at Grain Boundaries
Mei Wu, Xiaowei Zhang, Xiaomei Li +9
Flexoelectricity is a type of ubiquitous and prominent electromechanical coupling, pertaining to the response of electrical polarization to mechanical strain gradients while not re…
The exciton-polariton properties of hexagonal BN based microcavity and their potential applications in BEC and superconductivity
Huaiyuan Yang, Xinqiang Wang, Xin-Zheng Li
Microcavity exciton-polaritons are two-dimensional bosonic quasiparticles composed by excitons and photons. Using model Hamiltonian with parameters generated from ab initio density…
Structural and electronic properties of solid molecular hydrogen from many-electron theories
Ke Liao, Tong Shen, Xin-Zheng Li +2
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The at…
The dynamic nature of high pressure ice VII
Qi-Jun Ye, Lin Zhuang, Xin-Zheng Li
Starting from Shannon's definition of dynamic entropy, we proposed a simple theory to describe the transition between different rare event related dynamic states in condensed matte…
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
Ke Liao, Xin-Zheng Li, Ali Alavi +1
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planeta…
The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride
Tong Shen, Xiao-Wei Zhang, Honghui Shang +5
We report band diagram and optical absorption spectra of hexagonal boron nitride (-BN), focusing on unravelling how the completeness of basis set for calculat…
The quantum nature of hydrogen
Wei Fang, Ji Chen, Yexin Feng +2
Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalis…
A ferroelectric problem beyond the conventional scaling law
Qi-Jun Ye, Zhi-Yuan Liu, Yexin Feng +2
Ferroelectric (FE) size effects against the scaling law were reported recently in ultrathin group-IV monochalcogenides, and extrinsic effects (e.g. defects and lattice strains) wer…
Ab initio investigation on the experimental observation of metallic hydrogen
Xiaowei Zhang, En-Ge Wang, Xin-Zheng Li
The optical spectra of hydrogen at 500 GPa were studied theoretically using a combination of \emph{ab initio} methods. Among the four most competitive structures, i.e. C2/c-2…
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals
W. Fang, J. O. Richardson, J. Chen +2
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized…
Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals
Yexin Feng, Ji Chen, Wei Fang +3
Recent experiments have triggered a debate about the ability of protons to transfer through individual layers of graphene and hexagonal boron nitride (h-BN). However, calculations…
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
Wei Fang, Ji Chen, Mariana Rossi +3
Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we…
The quantum nature of the superconducting hydrogen sulfide at finite temperatures
Ying Yuan, Yexin Feng, Lifeng Bian +2
HS is believed to the most possible high-temperature superconducting () phase of hydrogen sulfide at 200 GPa. It's isotope substitution of hydrogen (H) by d…
Anisotropic Magnetotransport and Exotic Longitudinal Linear Magnetoresistance in WTe2 Crystals
Yanfei Zhao, Haiwen Liu, Jiaqiang Yan +11
WTe2 semimetal, as a typical layered transition-metal dichalcogenide, has recently attracted much attention due to the extremely large, non-saturating parabolic magnetoresistance i…
Direct observation of ordered configurations of hydrogen adatoms on graphene
Chenfang Lin, Yexin Feng, Yingdong Xiao +7
Ordered configurations of hydrogen adatoms on graphene have long been proposed, calculated and searched for. Here we report direct observation of several ordered configurations of…
Nature of proton transport in a water-filled carbon nanotube and in liquid water
Ji Chen, Xin-Zheng Li, Qianfan Zhang +2
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proto…