Publications

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

Published in SC, 2022

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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)

Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms

Published in PPoPP, 2022

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Recommended citation: Zhuoqiang Guo, Denghui Lu, Yujin Yan, Siyu Hu, Rongrong Liu, Guangming Tan, Ninghui Sun, Wanrun Jiang, Lijun Liu, Yixiao Chen, Linfeng Zhang, Mohan Chen, Han Wang, Weile Jia. "Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms." ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming (PPoPP), 2022