ABACUS: An Electronic Structure Analysis Package for the AI Era
Abstract
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, and 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 DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, HamGNN, etc.
Keywords
Cite
@article{arxiv.2501.08697,
title = {ABACUS: An Electronic Structure Analysis Package for the AI Era},
author = {Weiqing Zhou and Daye Zheng and Qianrui Liu and Denghui Lu and Yu Liu and Peize Lin and Yike Huang and Xingliang Peng and Jie J. Bao and Chun Cai and Zuxin Jin and Jing Wu and Haochong Zhang and Gan Jin and Yuyang Ji and Zhenxiong Shen and Xiaohui Liu and Liang Sun and Yu Cao and Menglin Sun and Jianchuan Liu and Tao Chen and Renxi Liu and Yuanbo Li and Haozhi Han and Xinyuan Liang and Taoni Bao and Zichao Deng and Tao Liu and Nuo Chen and Hongxu Ren and Xiaoyang Zhang and Zhaoqing Liu and Yiwei Fu and Maochang Liu and Zhuoyuan Li and Tongqi Wen and Zechen Tang and Yong Xu and Wenhui Duan and Xiaoyang Wang and Qiangqiang Gu and Fu-Zhi Dai and Qijing Zheng and Yang Zhong and Hongjun Xiang and Xingao Gong and Jin Zhao and Yuzhi Zhang and Qi Ou and Hong Jiang and Shi Liu and Ben Xu and Shenzhen Xu and Xinguo Ren and Lixin He and Linfeng Zhang and Mohan Chen},
journal= {arXiv preprint arXiv:2501.08697},
year = {2025}
}