2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT

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。

引用

Wei Hu, Hong An∗, Zhuoqiang Guo, Qingcai Jiang , Xinming Qin , Junshi Chen, Weile Jia*, Chao Yangk , Zhaolong Luo, Jielan Li, Wentiao Wu, Guangming Tan, Dongning Jia, Qinglin Lu, Fangfang Liu, Min Tian, Fang Li, Yeqi Huang , Liyi Wang, Sha Liu and Jinlong Yang∗，2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT，In the Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis（SC22），Dallas US, November 13–18, 2022 (CCF A，2022年Gordon Bell奖提名）

@article{acsa2022_59,
  title = {2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT},
  year = {2022},
  doi = {10.1109/sc41404.2022.00010}
}