345 citations · 3.8k across the 135 of their papers we have counts for
137 papers
ZStar: An automated toolkit for polarization, Born effective charges, dielectric response, and infrared and Raman spectra calculations
Xudong Zhu, Junhong Li, Gan Jin +2
Born effective charges (BEC) link atomic displacements to polarization, connecting lattice vibrations to dielectric response and infrared activity. We present ZStar, an open-source…
Interface-Controlled Phase Stability in Polymorphic HfO Revealed by Machine-Learning Atomistic Simulations
Xudong Zhu, Junhong Li, Lixin He
HfO exhibits rich polymorphism, and competition among different phases underpins many of its functional properties. Yet bulk free-energy relations alone cannot explain phase se…
Cartesian tensor equivariant machine-learning force field for spin-dependent atomistic simulations
Junjie Wang, Yijie Zhu, Zhongwei Zhang +5
Magnetic materials exhibit an intricate coupling between atomic structure and spin degrees of freedom, posing a fundamental challenge for atomistic simulations across experimentall…
Optically Active Fractional Wannier-Center Displacement Drives Giant Second-Harmonic Generation
Hongsheng Pang, Lixin He
Electric polarization is a static ground-state Berry-phase property, whereas second-harmonic generation (SHG) and shift current are dynamical optical responses. Their connection is…
implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks
Huanjing Gong, Min-Ye Zhang, Peize Lin +4
The method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly inco…
9.8-GW tabletop attosecond light source
Lihui Meng, Lu Xu, Xusheng Zhu +4
The generation of attosecond pulses has enabled real-time observation and manipulation of coherent electron dynamics, yet their low peak power has hindered the development of advan…