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, 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.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (58)
Weiqing Zhou
Daye Zheng
AI for Science Institute 1 , Beijing 100080,
Qianrui Liu
HEDPS, CAPT, School of Mechanics and Engineering Science and School of Physics, Peking University 3 , Beijing 100871,
Denghui Lu
AI for Science Institute 1 , Beijing 100080,
Yu Liu
Peize Lin
Institute of Artificial Intelligence, Hefei Comprehensive National Science Center 4 , Hefei 230026,
Yike Huang
Electronic design automation center
Xingliang Peng
AI for Science Institute 1 , Beijing 100080,
Jie J. Bao
Department of Chemistry, Chemical Theory Center, University of Minnesota
Chun Cai
AI for Science Institute 1 , Beijing 100080,
Zuxin Jin
AI for Science Institute 1 , Beijing 100080,
Jing Wu
Haochong Zhang
Institute of Artificial Intelligence, Hefei Comprehensive National Science Center 4 , Hefei 230026,
Gan Jin
Yuyang Ji
Zhenxiong Shen
Institute of Artificial Intelligence, Hefei Comprehensive National Science Center 4 , Hefei 230026,
Xiaohui Liu
Hydrogen Energy Industry Institute of Jilin Province
Liang Sun
Yu Cao
Stanford University , , , ,
Menglin Sun
School of Materials Science and Engineering, Peking University 8 , Beijing 100871,
Jianchuan Liu
School of Electrical Engineering and Electronic Information, Xihua University 9 , Chengdu 610039,
Tao Chen
Renxi Liu
AI for Science Institute 1 , Beijing 100080,
Yuanbo Li
Haozhi Han
AI for Science Institute 1 , Beijing 100080,
Xinyuan Liang
State Key Laboratory of Cognitive Neuroscience and Learning, Beijing Normal University
Taoni Bao
HEDPS, CAPT, School of Mechanics and Engineering Science and School of Physics, Peking University 3 , Beijing 100871,
Zichao Deng
HEDPS, CAPT, School of Mechanics and Engineering Science and School of Physics, Peking University 3 , Beijing 100871,
Tao Liu
Nuo Chen
Hongxu Ren
HEDPS, CAPT, School of Mechanics and Engineering Science and School of Physics, Peking University 3 , Beijing 100871,
Xiaoyang Zhang
Zhaoqing Liu
College of Chemistry and Molecular Engineering, Peking University 11 , Beijing 100871,
Yiwei Fu
International Research Center for Renewable Energy, State Key Laboratory of Multiphase Flow, Xi’an Jiaotong University 12 , Xi’an, Shaanxi 710049,
Maochang Liu
Zhuoyuan Li
Tongqi Wen
Department of Mechanical Engineering, The University of Hong Kong
Zechen Tang
State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University 16 , Beijing 100084,
Yong Xu
Wenhui Duan
State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics
XiaoYang Wang
Qiangqiang Gu
Fu-Zhi Dai
AI for Science Institute 1 , Beijing 100080,
Qijing Zheng
1 Hefei National Laboratory, University of Science and Technology of China, Hefei, Anhui 230026, China
Yang Zhong
College of Chemistry and Chemical Engineering/Film Energy Chemistry for Jiangxi Provincial Key Laboratory (FEC), Nanchang University, Nanchang, China.
Hongjun Xiang
Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, State Key Laboratory of Surface Physics, and Department of Physics, Fudan University 24 , Shanghai 200433,
Xingao Gong
Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, State Key Laboratory of Surface Physics, and Department of Physics, Fudan University 24 , Shanghai 200433,
Jin Zhao
Yuzhi Zhang
Qi Ou
Basic Research Department, SINOPEC Research Institute of Petroleum Processing Co., Ltd. 26 , Beijing 100083,
Hong Jiang
Shi Liu
Department of Chemistry, School of Science and Research Center for Industries of the Future
Ben Xu
Graduate School of China Academy of Engineering Physics 29 , Beijing 100193,
Shenzhen Xu
School of Materials Science and Engineering
Xinguo Ren
Institute of Physics, Chinese Academy of Sciences 1 , Beijing 100190,
Lixin He
Institute of Artificial Intelligence, Hefei Comprehensive National Science Center 4 , Hefei 230026,
Linfeng Zhang
Mohan Chen
AI for Science Institute 1 , Beijing 100080,