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

Published in SC, 2022

Recommended citation: Wei Hu, Hong An, Zhuoqiang Guo, Qingcai Jiang, Xinming Qin, Junshi Chen, Weile Jia, Chao Yang, Zhaolong Luo, Jielan Li, Wentiao Wu, Guangming Tan, Dongning Jia, Qinglin Lu, Fangfang Liu, Min Tian, Fang Li, Yeqi Huang, Liyi Wang, Sha Liu, Jinlong Yang. "2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT." SC 2022 (GB Finalist)