23 papers
NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure Prediction
Jinming Mu, Lixin He, Xudong Zhu +1
Crystal structure prediction (CSP), which aims to predict the 3D atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understandi…
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…
A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
Taoni Bao, Yuanbo Li, Zichao Deng +6
We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in t…
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…
6.2-GW tabletop attosecond light source
Lihui Meng, Lu Xu, Xusheng Zhu +4
The generation of attosecond pulses (1 as=10-18 s) has enabled real-time observation and manipulation of coherent electron dynamics, yet their low peak power has hindered the devel…
Nonvolatile single-ion memory with picosecond switching
Hengxiao Cheng, Xudong Zhu, Zijia Su +10
The rapid development of artificial intelligence (AI), Internet of Things (IoT), and edge computing applications has posed severe challenges to conventional memory technologies in…