Large scale plane wave pseudopotential density functional theory calculations on GPU clusters. - Long Wang 008; Yue Wu; Weile Jia; Weiguo Gao; Xuebin Chi; Lin-Wang Wang (SC, 2011)

The analysis of a plane wave pseudopotential density functional theory code on a GPU machine. - Weile Jia; Zongyan Cao; Long Wang 008; Jiyun Fu; Xuebin Chi; Weiguo Gao; Lin-Wang Wang (Comput. Phys. Commun., 2013)

Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines. - Weile Jia; Jiyun Fu; Zongyan Cao; Long Wang 008; Xuebin Chi; Weiguo Gao; Lin-Wang Wang (J. Comput. Phys., 2013)

SGO: A fast engine for ab initio atomic structure global optimization by differential evolution. - Zhanghui Chen; Weile Jia; Xiangwei Jiang; Shu-Shen Li; Lin-Wang Wang (Comput. Phys. Commun., 2017)

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations. - Weile Jia; Jue Wang 013; Xuebin Chi; Lin-Wang Wang (Comput. Phys. Commun., 2017)

A Left-Looking Selected Inversion Algorithm and Task Parallelism on Shared Memory Systems. - Mathias Jacquelin; Lin Lin 001; Weile Jia; Yonghua Zhao; Chao Yang 001 (HPC Asia, 2018)

ELSI: A unified software interface for Kohn-Sham electronic structure solvers. - Victor Wen-zhe Yu; Fabiano Corsetti; Alberto García; William P. Huhn; Mathias Jacquelin; Weile Jia; Björn Lange; Lin Lin 001; Jianfeng Lu 001; Wenhui Mi; Ali Seifitokaldani; Álvaro Vázquez-Mayagoitia; et al. (Comput. Phys. Commun., 2018)

Parallel transport time-dependent density functional theory calculations with hybrid functional on summit. - Weile Jia; Lin-Wang Wang; Lin Lin 001 (SC, 2019)

Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation. - Weile Jia; Lin Lin 001 (Comput. Phys. Commun., 2019)

Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning. - Weile Jia; Han Wang 006; Mohan Chen 002; Denghui Lu; Lin Lin 001; Roberto Car; Weinan E; Linfeng Zhang 002 (SC, 2020)

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy. - Denghui Lu; Han Wang 006; Mohan Chen 002; Jiduan Liu; Lin Lin 001; Roberto Car; Weinan E; Weile Jia; Linfeng Zhang 002 (CoRR, 2020)

ELSI - An open infrastructure for electronic structure solvers. - Victor Wen-zhe Yu; Carmen Campos; William Dawson; Alberto García; Ville Havu; Ben Hourahine; William P. Huhn; Mathias Jacquelin; Weile Jia; Murat Keçeli; Raul Laasner; Yingzhou Li; et al. (Comput. Phys. Commun., 2020)

Editorial for the special issue on large-scale AI in classical HPC environment and AI for science. - Wei Xue 003; Haohuan Fu; Weile Jia; Guangming Tan (CCF Trans. High Perform. Comput., 2021)

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy. - Denghui Lu; Han Wang 006; Mohan Chen 002; Lin Lin 001; Roberto Car; Weinan E; Weile Jia; Linfeng Zhang 002 (Comput. Phys. Commun., 2021)

Deep Density: Circumventing the Kohn-Sham equations via symmetry preserving neural networks. - Leonardo Zepeda-Núñez; Yixiao Chen; Jiefu Zhang; Weile Jia; Linfeng Zhang 002; Lin Lin 001 (J. Comput. Phys., 2021)

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)

RLEKF: An Optimizer for Deep Potential with Ab Initio Accuracy. - Siyu Hu; Wentao Zhang; Qiuchen Sha; Feng Pan; Lin-Wang Wang; Weile Jia; Guangming Tan; Tong Zhao (AAAI, 2023)

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)

POSTER: Optimizing Sparse Tensor Contraction with Revisiting Hash Table Design. - Guofeng Feng; Weile Jia; Ninghui Sun; Guangming Tan; Jiajia Li 001 (PPoPP, 2024)

Training one DeePMD Model in Minutes: a Step towards Online Learning. - Siyu Hu; Tong Zhao; Qiuchen Sha; Enji Li; Xiangyu Meng 005; Liping Liu; Lin-Wang Wang; Guangming Tan; Weile Jia (PPoPP, 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)

Mille-feuille: A Tile-Grained Mixed Precision Single-Kernel Conjugate Gradient Solver on GPUs. - Dechuang Yang; Yuxuan Zhao; Yiduo Niu; Weile Jia; En Shao; Weifeng Liu 002; Guangming Tan; Zhou Jin 001 (SC, 2024)

10-Million Atoms Simulation of First-Principle Package LS3DF. - Yujin Yan; Hai-Bo Li 007; Tong Zhao; Lin-Wang Wang; Lin Shi; Tao Liu; Guangming Tan; Weile Jia; Ninghui Sun (J. Comput. Sci. Technol., 2024)

FastSpMM: Leveraging Tensor Cores for Sparse Matrix Multiplication. - Hongyu Wang; Mingzhen Li 001; Weile Jia; Hailong Yang 002; Guangming Tan (CF, 2025)

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)

FastCHGNet: Training One Universal Interatomic Potential to 1.5 Hours with 32 GPUs. - Yuanchang Zhou; Siyu Hu; Chen Wang; Lin-Wang Wang; Guangming Tan; Weile Jia (IPDPS, 2025)

MD-pipe: A Strong Scaling Enhanced Pipeline Architecture for Ab Initio Accuracy Molecular Dynamics. - Ning Kang 007; Guojun Yuan; Zihan Yan; Beining Zhang; Boyang Li; Zeyu Li; Shuo Wang; Guanglei Chen; Jiayi Rao; Zhan Wang 003; Weile Jia; Ninghui Sun; et al. (ISCA, 2025)

Mario: Near Zero-cost Activation Checkpointing in Pipeline Parallelism. - Weijian Liu; Mingzhen Li 001; Guangming Tan; Weile Jia (PPoPP, 2025)

Efficient Long Context Fine-tuning with Chunk Flow. - Xiulong Yuan; Hongtao Xu; Wenting Shen; Ang Wang; Xiafei Qiu; Jie Zhang 078; Yuqiong Liu; Bowen Yu 002; Junyang Lin; Mingzhen Li 001; Weile Jia; Yong Li 020; et al. (CoRR, 2025)

An interpretable DeePMD-kit performance model for emerging supercomputers. - Xiangyu Meng 005; Xun Wang 010; Mingzhen Li 001; Guangming Tan; Weile Jia (CCF Trans. High Perform. Comput., 2025)

Scaling Neural-Network-Based Molecular Dynamics with Long-Range Electrostatic Interactions to 51 Nanoseconds per Day. - Jianxiong Li; Beining Zhang; Mingzhen Li; Siyu Hu; Jinzhe Zeng; Lijun Liu; Guojun Yuan; Zhan Wang 003; Guangming Tan; Weile Jia (CoRR, 2025)

Skrull: Towards Efficient Long Context Fine-tuning through Dynamic Data Scheduling. - Hongtao Xu; Wenting Shen; Yuanxin Wei; Ang Wang; Guo Runfan; Tianxing Wang; Yong Li; Mingzhen Li; Weile Jia (CoRR, 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)

Large-scale Neural Network Quantum States for ab initio Quantum Chemistry Simulations on Fugaku. - Hongtao Xu; Zibo Wu; Mingzhen Li; Weile Jia (CoRR, 2025)