A Kohn-Sham equation solver based on hexahedral finite elements. - Jun Fang; Xingyu Gao 003; Aihui Zhou (J. Comput. Phys., 2012)

A Finite Element Recovery Approach to Eigenvalue Approximations with Applications to Electronic Structure Calculations. - Jun Fang; Xingyu Gao 003; Aihui Zhou (J. Sci. Comput., 2013)

A Symmetry-Based Decomposition Approach to Eigenvalue Problems. - Jun Fang; Xingyu Gao 003; Aihui Zhou (J. Sci. Comput., 2013)

Parallel 3-dim fast Fourier transforms with load balancing of the plane waves. - Xingyu Gao 003; Zeyao Mo; Jun Fang; Haifeng Song 003; Han Wang 006 (Comput. Phys. Commun., 2017)

TensorAlloy: An automatic atomistic neural network program for alloys. - Xin Chen 023; Xingyu Gao 003; Ya-Fan Zhao; De-Ye Lin; Wei-Dong Chu; Hai-Feng Song 003 (Comput. Phys. Commun., 2020)

TensorKMC: kinetic Monte Carlo simulation of 50 trillion atoms driven by deep learning on a new generation of Sunway supercomputer. - Honghui Shang; Xin Chen 023; Xingyu Gao 003; Rongfen Lin; Lifang Wang; Fang Li; Qian Xiao; Lei Xu 023; Qiang Sun; Leilei Zhu; Fei Wang; Yunquan Zhang; et al. (SC, 2021)

Machine learning enhanced empirical potentials for metals and alloys. - Xin Chen 023; Li-Fang Wang; Xing-Yu Gao 003; Ya-Fan Zhao; De-Ye Lin; Wei-Dong Chu; Haifeng Song 003 (Comput. Phys. Commun., 2021)

An Adaptive Planewave Method for Electronic Structure Calculations. - Beilei Liu; Huajie Chen; Geneviève Dusson; Jun Fang; Xingyu Gao 003 (Multiscale Model. Simul., 2022)

TensorMD: Scalable Tensor-Diagram based Machine Learning Interatomic Potential on Heterogeneous Many-Core Processors. - Xin Chen 023; Yucheng Ouyang; Xin Chen 023; Zhenchuan Chen; Rongfen Lin; Xingyu Gao 003; Lifang Wang; Fang Li; Yin Liu; Honghui Shang; Haifeng Song 003 (CoRR, 2023)

Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer. - Lei Xu 023; Honghui Shang; Xin Chen 023; Yunquan Zhang; Lifang Wang; Xingyu Gao 003; Haifeng Song 003 (IEEE Trans. Parallel Distributed Syst., 2023)

An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking fault energy calculations. - Sitong Zhang; Xingyu Gao 003; Haifeng Song 003; Bin Wen (Comput. Phys. Commun., 2024)

TensorMD: Molecular Dynamics Simulation with Ab Initio Accuracy of 50 Billion Atoms. - Yucheng Ouyang; Ying Liu; Honghui Shang; Zhenchuan Chen; Jiahao Shan; Huimin Cui; Xiaobing Feng 002; Xin Chen 023; Xingyu Gao 003; Lifang Wang; Haifeng Song 003; Xin Chen 023; et al. (PPoPP, 2025)