Million-Atom Ab Initio Electron Dynamics: Discontinuous Galerkin Real-Time Time-Dependent Density Functional Theory

分类与摘要

服务于 DFT、电子动力学等计算物理/化学问题，强调更大尺度模拟能力。

证据摘录：Junwei Feng University of Science and Technology of China Hefei, Anhui, China fengjw@mail.ustc.edu.cn Junshi Chen University of Science and Technology of China Hefei, Anhui, China Laoshan Laboratory Qingdao, Shandong, China cjuns@ustc.edu.cn Xiangyu Zhang State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences Beijing, China University of Chinese Academy of Sciences Beijing, Chin || Junwei Feng University of Science and Technology of China Hefei, Anhui, China fengjw@mail.ustc.edu.cn Junshi Chen University of Science and Technology of China Hefei, Anhui, China Laoshan Laboratory Qingdao, Shandong, China cjuns@ustc.edu.cn Xiangyu Zhang State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences Beijing, China University of Chinese Academy of Sciences Be || tional Natural Science Foundation of China (22288201, 22173093, 22373096, 21688102), the CAS Project for Young Scientists in Basic Research (YSBR-005), and the Laoshan Laboratory (LSKJ202300305). We sincerely thank Professor Lijun Liu (Osaka University) for pro- viding access to the Fugaku platform, and Professor Yutong Lu (Sun Yat-sen University) for supporting our use of the LS-Pilot platform. The authors th || tional Natural Science Foundation of China (22288201, 22173093, 22373096, 21688102), the CAS Project for Young Scientists in Basic Research (YSBR-005), and the Laoshan Laboratory (LSKJ202300305). We sincerely thank Professor Lijun Liu (Osaka University) for pro- viding access to the Fugaku platform, and Professor Yutong Lu (Sun Yat-sen University) for supporting our use of the LS-Pilot platform. The a

引用

Junwei Feng, Junshi Chen, Xiangyu Zhang, Junhui Liu, Xinming Qin, Lingyun Wan, Sheng Chen, Wentiao Wu, Bingkun Hou, Yexuan Lin, Yihong Zhang, Zechuan Zhang, Yijun Hu, Weile Jia*, Hong An*, Jinlong Yang*, Wei Hu*; Million-Atom Ab Initio Electron Dynamics: Discontinuous Galerkin Real-Time Time-Dependent Density Functional Theory; In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (pp. 1874-1887). (CCF-A)

@article{acsa2025_10,
  title = {Million-Atom Ab Initio Electron Dynamics: Discontinuous Galerkin Real-Time Time-Dependent Density Functional Theory},
  year = {2025},
  doi = {10.1145/3712285.3759813}
}