58 citations · 169 across the 26 of their papers we have counts for
27 papers
Deep Learning GW Quasiparticle Hamiltonians for Many-Body Excited-State Electronic Structure at Scale
Xiaoxun Gong, Zechen Tang, Woochang Kim +4
Accurate quasiparticle electronic structures are the foundation for understanding excited-state properties of materials and explaining optoelectronic, quantum, and transport phenom…
Restoring the Surface Magnetic Gap in MnBiTe
Ce Bian, Hengxin Tan, Wenhui Duan
A widespread experimental realization of quantized anomalous transport in the intrinsic magnetic topological insulator MnBiTe is hindered by its elusive surface magnetic ga…
Spin-Chirality-Driven Bulk Photovoltaic Effect in van der Waals Magnet CrSBr
Dezhao Wu, Yong Xu, Meng Ye +1
The bulk photovoltaic effect (BPVE) can be greatly enriched in magnetic materials. Here, we establish vector spin chirality as a tunable knob for generating an unconventional time-…
AI-accelerated metallized -bonding screening for superconductor discovery
Zechen Tang, Wen-Han Dong, Baochun Wu +11
The computational discovery of phonon-mediated superconductors is hindered by the prohibitive cost of density functional perturbation theory (DFPT). Here, guided by the metallized…
Saturated and Anisotropic Magnetostriction in an Altermagnet
Zhiyuan Duan, Qiyun Xu, Peixin Qin +14
Magnetostriction, a fundamental phenomenon bridging magnetism and mechanics, has enabled a broad spectrum of applications. For almost two centuries, it has been mainly investigated…
Exciton-roton mode in moiré fractional Chern insulators
Xiaoyang Shen, Zijian Zhou, Ruiping Guo +4
Moiré fractional Chern insulators (FCIs) are a novel class of quantum matter that realizes fractional quantum Hall (FQH) physics in zero magnetic field and provides a platform for…
Manipulating Charge Distribution in Moiré Superlattices by Light
Ruiping Guo, Haowei Chen, Wenhui Duan +2
In ordinary solids, nonlinear optical responses are typically studied in terms of unit-cell averages due to the angström-scale lattice constants. In contrast, moiré superlattices,…
Multiple Layer-Selective Polar Charge Density Waves in
Wen-Han Dong, Wenhui Duan, Yong Xu +1
is a polar charge density wave (CDW) material, with giant thermal hysteresis and non-volatile state switching under electric and optical fields, attracting great…
Topological surface states in γ-PtBi evidenced by scanning tunneling microscopy
Yunkai Guo, Jingming Yan, Wen-Han Dong +11
For the application of topological materials, the specific location of their topological surface states with respect to the Fermi level are important. γ-PtBi2 has been demonstrated…
Spin-chirality-driven second-harmonic generation in two-dimensional magnet CrSBr
Dezhao Wu, Yong Xu, Meng Ye +1
The interplay between magnetism and light can create abundant optical phenomena. Here, we demonstrate the emergence of an unconventional magnetization-induced second-harmonic gener…
Transfer learning electronic structure: millielectron volt accuracy for sub-million-atom moiré semiconductor
Ting Bao, Ning Mao, Wenhui Duan +3
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this wor…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Magnetorotons in Moiré Fractional Chern Insulators
Xiaoyang Shen, Chonghao Wang, Xiaodong Hu +5
The discovery of fractional Chern insulators (FCIs) unlocks exciting opportunities to explore emergent physical excitations arising from topological and geometric effects in novel…
Deep Band Crossings Enhanced Nonlinear Optical Effects
Nianlong Zou, He Li, Meng Ye +8
Nonlinear optical (NLO) effects in materials with band crossings have attracted significant research interests due to the divergent band geometric quantities around these crossings…
Fractional Chern insulators in moiré flat bands with high Chern numbers
Chonghao Wang, Xiaoyang Shen, Ruiping Guo +3
Recent discoveries of zero-field fractional Chern insulators in moiré materials have attracted intensive research interests. However, most current theoretical and experimental atte…
Stable magic angle in twisted Kane-Mele materials
Cheng Xu, Yong Xu, Wenhui Duan +1
We propose that flat bands and van Hove singularities near the magic angle can be stabilized against angle disorder in the twisted Kane-Mele model. With continuum model and maximal…
Deep learning density functional theory Hamiltonian in real space
Zilong Yuan, Zechen Tang, Honggeng Tao +11
Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in dee…
Universal materials model of deep-learning density functional theory Hamiltonian
Yuxiang Wang, Yang Li, Zechen Tang +14
Realizing large materials models has emerged as a critical endeavor for materials research in the new era of artificial intelligence, but how to achieve this fantastic and challeng…
Stabilizing fractional Chern insulators via exchange interaction in moiré systems
Xiaoyang Shen, Chonghao Wang, Ruiping Guo +3
Recent experimental discovery of fractional Chern insulator in moiré Chern band in twisted transition metal dichalocogenide homobilayers has sparked intensive interest in exploring…
Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials
Ting Bao, Runzhang Xu, He Li +5
Moiré-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such…
Giant and controllable nonlinear magneto-optical effects in two-dimensional magnets
Dezhao Wu, Meng Ye, Haowei Chen +2
The interplay of polarization and magnetism in materials with light can create rich nonlinear magneto-optical (NLMO) effects, and the recent discovery of two-dimensional (2D) van d…
Neural-network Density Functional Theory Based on Variational Energy Minimization
Yang Li, Zechen Tang, Zezhou Chen +7
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current…
Valley-dependent Multiple Quantum States and Topological Transitions in Germanene-based Ferromagnetic van der Waals Heterostructures
Feng Xue, Jiaheng Li, Yizhou Liu +3
Topological and valleytronic materials are promising for spintronic and quantum applications due to their unique properties. Using first principles calculations, we demonstrate tha…
Equivariant Neural Network Force Fields for Magnetic Materials
Zilong Yuan, Zhiming Xu, He Li +6
Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is stil…