Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms. - Zhuoqiang Guo; Denghui Lu; Yujin Yan; Siyu Hu; Rongrong Liu; Guangming Tan; Ninghui Sun; Wanrun Jiang; Lijun Liu; Yixiao Chen; Linfeng Zhang 002; Mohan Chen 002; et al. (PPoPP, 2022)

2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT. - Wei Hu 006; Hong An; Zhuoqiang Guo; Qingcai Jiang; Xinming Qin; Junshi Chen; Weile Jia; Chao Yang 001; Zhaolong Luo; Jielan Li; Wentiao Wu; Guangming Tan; et al. (SC, 2022)

Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms. - Zhuoqiang Guo; Denghui Lu; Yujin Yan; Siyu Hu; Rongrong Liu; Guangming Tan; Ninghui Sun; Wanrun Jiang; Lijun Liu; Yixiao Chen; Linfeng Zhang 002; Mohan Chen 002; et al. (CoRR, 2022)

Enhance the Strong Scaling of LAMMPS on Fugaku. - Jianxiong Li; Tong Zhao; Zhuoqiang Guo; Shunchen Shi; Lijun Liu; Guangming Tan; Weile Jia; Guojun Yuan; Zhan Wang 003 (SC, 2023)

LAMMPS optimazed for Fugaku. - Jianxiong Li; Tong Zhao; Zhuoqiang Guo; Shunchen Shi; Lijun Liu; Guangming Tan; Weile Jia; Guojun Yuan; Zhan Wang 003 (Zenodo, 2023)

Accelerating Large-Scale Sparse LU Factorization for RF Circuit Simulation. - Guofeng Feng; Hongyu Wang; Zhuoqiang Guo; Mingzhen Li 001; Tong Zhao; Zhou Jin 001; Weile Jia; Guangming Tan; Ninghui Sun (Euro-Par (3), 2024)

Scaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day. - Jianxiong Li; Boyang Li; Zhuoqiang Guo; Mingzhen Li; Enji Li; Lijun Liu; Guojun Yuan; Zhan Wang 003; Guangming Tan; Weile Jia (SC, 2024)

Large Scale Finite-Temperature Real-Time Time Dependent Density Functional Theory Calculation with Hybrid Functional on ARM and GPU Systems. - Rongrong Liu; Zhuoqiang Guo; Qiuchen Sha; Tong Zhao; Haibo Li; Wei Hu 006; Lijun Liu; Guangming Tan; Weile Jia (IPDPS, 2025)

29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of New Sunway Supercomputer. - Xun Wang 010; Xiangyu Meng 005; Zhuoqiang Guo; Mingzhen Li 001; Lijun Liu; Mingfan Li; Qian Xiao; Tong Zhao; Ninghui Sun; Guangming Tan; Weile Jia (IEEE Trans. Computers, 2025)