Finite Volume Discretizations for Eigenvalue Problems with Applications to Electronic Structure Calculations. - Xiaoying Dai; Xingao Gong; Zhang Yang; Dier Zhang; Aihui Zhou (Multiscale Model. Simul., 2011)

Numerical analysis of finite dimensional approximations of Kohn-Sham models. - Huajie Chen; Xingao Gong; Lianhua He; Zhang Yang; Aihui Zhou (Adv. Comput. Math., 2013)

Adaptive Finite Element Approximations for Kohn-Sham Models. - Huajie Chen; Xiaoying Dai; Xingao Gong; Lianhua He; Aihui Zhou (Multiscale Model. Simul., 2014)

A parallel orbital-updating based plane-wave basis method for electronic structure calculations. - Yan Pan; Xiaoying Dai; Stefano de Gironcoli; Xingao Gong; Gian-Marco Rignanese; Aihui Zhou (J. Comput. Phys., 2017)

Complex Spin Hamiltonian Represented by Artificial Neural Network. - Hongyu Yu; Changsong Xu; Feng Lou; L. Bellaiche; Zhenpeng Hu; Xingao Gong; Hongjun Xiang (CoRR, 2021)

Edge-based Tensor prediction via graph neural networks. - Yang Zhong; Hongyu Yu; Xingao Gong; Hongjun Xiang (CoRR, 2022)

Graph Neural Network Potential for Magnetic Materials. - Hongyu Yu; Yang Zhong; Changsong Xu; Xingao Gong; Hongjun Xiang (CoRR, 2022)

Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids. - Yang Zhong; Hongyu Yu; Mao Su; Xingao Gong; Hongjun Xiang (CoRR, 2022)

Time-reversal equivariant neural network potential and Hamiltonian for magnetic materials. - Hongyu Yu; Yang Zhong; Junyi Jessy Ji; Xingao Gong; Hongjun Xiang (CoRR, 2022)

Capturing long-range interaction with reciprocal space neural network. - Hongyu Yu; Liangliang Hong; Shiyou Chen; Xingao Gong; Hongjun Xiang (CoRR, 2022)

Efficient determination of the Hamiltonian and electronic properties using graph neural network with complete local coordinates. - Mao Su; Ji-Hui Yang; Hongjun Xiang; Xingao Gong (Mach. Learn. Sci. Technol., 2023)

Universal Machine Learning Kohn-Sham Hamiltonian for Materials. - Yang Zhong; Jihui Yang; Hongjun Xiang; Xingao Gong (CoRR, 2024)

Geometry-enhanced pretraining on interatomic potentials. - Taoyong Cui; Chenyu Tang; Mao Su; Shufei Zhang; Yuqiang Li; Lei Bai 001; Yuhan Dong; Xingao Gong; Wanli Ouyang (Nat. Mac. Intell., 2024)