Accelerating Parallel First-Principles Excited-State Calculation by Low-Rank Approximation with K-Means Clustering. - Qingcai Jiang; Jielan Li; Junshi Chen; Xinming Qin; Lingyun Wan; Jinlong Yang 003; Jie Liu 069; Wei Hu 006; Hong An (ICPP, 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)

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set. - Shizhe Jiao; Zhenlin Zhang; Kai Wu; Lingyun Wan; Huanhuan Ma; Jielan Li; Sheng Chen; Xinming Qin; Jie Liu 069; Zijing Ding; Jinlong Yang 003; Yingzhou Li; et al. (Comput. Phys. Commun., 2022)

High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers. - Xinming Qin; Junshi Chen; Zhaolong Luo; Lingyun Wan; Jielan Li; Shizhe Jiao; Zhenlin Zhang; Qingcai Jiang; Wei Hu 006; Hong An; Jinlong Yang 003 (CCF Trans. High Perform. Comput., 2023)

Massively parallel implementation of iterative eigensolvers in large-scale plane-wave density functional theory. - Junwei Feng; Lingyun Wan; Jielan Li; Shizhe Jiao; Xinhui Cui; Wei Hu; Jinlong Yang (Comput. Phys. Commun., 2024)

NatureLM: Deciphering the Language of Nature for Scientific Discovery. - Yingce Xia; Peiran Jin; Shufang Xie 003; Liang He 010; Chuan Cao; Renqian Luo; Guoqing Liu; Yue Wang 017; Zequn Liu; Yuan-Jyue Chen; Zekun Guo; Yeqi Bai; et al. (CoRR, 2025)

A generative model for inorganic materials design. - Claudio Zeni; Robert Pinsler; Daniel Zügner; Andrew Fowler; Matthew Horton; Xiang Fu 005; Zilong Wang; Aliaksandra Shysheya; Jonathan Crabbé; Shoko Ueda; Roberto Sordillo; Lixin Sun; et al. (Nat., 2025)