Lattice dynamics calculations based on density-functional perturbation theory in real space. - Honghui Shang; Christian Carbogno; Patrick Rinke; Matthias Scheffler (Comput. Phys. Commun., 2017)

OpenKMC: a KMC design for hundred-billion-atom simulation using millions of cores on Sunway Taihulight. - Kun Li 016; Honghui Shang; Yunquan Zhang; Shigang Li 002; Baodong Wu; Dong Wang; Libo Zhang; Fang Li; Dexun Chen; Zhiqiang Wei 004 (SC, 2019)

The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package. - Honghui Shang; Lei Xu 023; Baodong Wu; Xinming Qin; Yunquan Zhang; Jinlong Yang 003 (Comput. Phys. Commun., 2020)

The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package. - Xinming Qin; Honghui Shang; Lei Xu 023; Wei Hu 006; Jinlong Yang 003; Shigang Li 002; Yunquan Zhang (Int. J. High Perform. Comput. Appl., 2020)

SW_Qsim: a minimize-memory quantum simulator with high-performance on a new Sunway supercomputer. - Fang Li; Xin Liu 081; Yong Liu; Pengpeng Zhao 006; Yuling Yang; Honghui Shang; Weizhe Sun; Zhen Wang; Enming Dong; Dexun Chen (SC, 2021)

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)

Accelerating all-electron ab initio simulation of raman spectra for biological systems. - Honghui Shang; Fang Li; Yunquan Zhang; Ying Liu 055; Libo Zhang; Mingchuan Wu; Yangjun Wu; Di Wei; Huimin Cui; Xin Liu 081; Fei Wang; Yuxi Ye; et al. (SC, 2021)

Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China. - Honghui Shang; Fang Li; Yunquan Zhang; Libo Zhang; You Fu; Yingxiang Gao; Yangjun Wu; Xiaohui Duan; Rongfen Lin; Xin Liu 081; Ying Liu 055; Dexun Chen (SC, 2021)

Many-core acceleration of the first-principles all-electron quantum perturbation calculations. - Honghui Shang; Xiaohui Duan; Fang Li; Libo Zhang; Zhiqian Xu 005; Kan Liu; Haiwen Luo; Yingrui Ji; Wenxuan Zhao; Wei Xue 003; Li Chen; Yunquan Zhang (Comput. Phys. Commun., 2021)

Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory. - Honghui Shang; WanZhen Liang; Yunquan Zhang; Jinlong Yang 003 (Comput. Phys. Commun., 2021)

Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer. - Honghui Shang; Li Shen 001; Yi Fan; Zhiqian Xu 005; Chu Guo; Jie Liu 069; Wenhao Zhou; Huan Ma; Rongfen Lin; Yuling Yang; Fang Li; Zhuoya Wang; et al. (SC, 2022)

Increasing the Efficiency of Massively Parallel Sparse Matrix-Matrix Multiplication in First-Principles Calculation on the New-Generation Sunway Supercomputer. - Xin Chen 023; Yingxiang Gao; Honghui Shang; Fang Li; Zhiqian Xu 005; Xin Liu 081; Dexun Chen (IEEE Trans. Parallel Distributed Syst., 2022)

Scaling Poisson Solvers on Many Cores via MMEwald. - Mingchuan Wu; Yangjun Wu; Honghui Shang; Ying Liu 055; Huimin Cui; Fang Li; Xiaohui Duan; Yunquan Zhang; Xiaobing Feng 002 (IEEE Trans. Parallel Distributed Syst., 2022)

NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry. - Yangjun Wu; Chu Guo; Yi Fan; Pengyu Zhou; Honghui Shang (SC, 2023)

Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale Supercomputers. - Zhikun Wu; Yangjun Wu; Ying Liu 055; Honghui Shang; Yingxiang Gao; Zhongcheng Zhang; Yuyang Zhang; Yingchi Long; Xiaobing Feng 002; Huimin Cui (SC, 2023)

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)

Differentiable matrix product states for simulating variational quantum computational chemistry. - Chu Guo; Yi Fan; Zhiqian Xu 005; Honghui Shang (Quantum, 2023)

Scalable and Differentiable Simulator for Quantum Computational Chemistry. - Zhiqian Xu 005; Honghui Shang; Yi Fan; Xiongzhi Zeng; Yunquan Zhang; Chu Guo (IPDPS, 2024)

Pushing the Limit of Quantum Mechanical Simulation to the Raman Spectra of a Biological System with 100 Million Atoms. - Honghui Shang; Ying Liu 055; Zhikun Wu; Zhenchuan Chen; Jinfeng Liu 004; Meiyue Shao; Yingzhou Li; Bowen Kan; Huimin Cui; Xiaobing Feng 002; Yunquan Zhang; Donald G. Truhlar; et al. (SC, 2024)

MPS-VQE: A variational quantum computational chemistry simulator with matrix product states. - Zhiqian Xu 005; Yi Fan; Chu Guo; Honghui Shang (Comput. Phys. Commun., 2024)

TensorMD: Molecular Dynamics Simulation with Ab Initio Accuracy of 50 Billion Atoms. - Yucheng Ouyang; Ying Liu 055; 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)

SwarmThinkers: Learning Physically Consistent Atomic KMC Transitions at Scale. - Qi Li; Kun Li 016; Haozhi Han; Honghui Shang; Xinfu He; Yunquan Zhang; Hong An; Ting Cao; Mao Yang 004 (CoRR, 2025)

Fast and Scalable Neural Network Quantum States Method for Molecular Potential Energy Surfaces. - Yangjun Wu; Wanlu Cao; Jiacheng Zhao; Honghui Shang (IEEE Trans. Parallel Distributed Syst., 2025)