Weiqing Zhou, Daye Zheng, Qianrui Liu, Denghui Lu, Yu Liu, Peize Lin, Yike Huang, Xing‐Liang Peng, Jie Bao, Chun Cai, Zuxin Jin, Jing Wu, Haochong Zhang, Gan Jin, Yuyang Ji, Zhenxiong Shen, Xiaohui Liu, Liang Sun, Yu Cao, Ming Sun, Jianchuan Liu, Tao Chen, Renxi Liu, Yuanbo Li, Haozhi Han, Xinyuan Liang, Taoni Bao, Z. Y. Deng, Tao Liu, Nuo Chen, Hongxu Ren, Xiaoyang Zhang, Zhao‐Qing Liu, Yiwei Fu, Maochang Liu, Zhuoyuan Li, Tongqi Wen, Zechen Tang, Yong Xu, Wenhui Duan, Xiaoyang Wang, Qiangqiang Gu, Fu‐Zhi Dai, Qijing Zheng, Yang Zhong, Hongjun Xiang, Xingao Gong, Jin Zhao, Yuzhi Zhang, Qi Ou, Hong Jiang, Shi Liu, Ben Xu, Shenzhen Xu, Xinguo Ren, Lixin He, Linfeng Zhang, Mohan Chen
ABACUS (Atomic-orbital Based Ab initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and molecular dynamics functions and is compatible with both plane wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as deep potential with attention models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several artificial intelligence-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, HamGNN, etc.