An Efficient Multi-GPU Implementation for Linear-Response Time-Dependent Density Functional Theory. - Qingcai Jiang; Lingyun Wan; Shizhe Jiao; Wei Hu 006; Junshi Chen; Hong An (HPCC/DSS/SmartCity, 2020)

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)