Copertina

ABACUS: An Electronic Structure Analysis Package for the AI Era

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Zhou, Weiqing, Zheng, Daye, Liu, Qianrui, Lu, Denghui, Liu, Yu, Lin, Peize, Huang, Yike, Peng, Xingliang, Bao, Jie J., Cai, Chun, Jin, Zuxin, Wu, Jing, Zhang, Haochong, Jin, Gan, Ji, Yuyang, Shen, Zhenxiong, Liu, Xiaohui, Sun, Liang, Cao, Yu, Sun, Menglin, Liu, Jianchuan, Chen, Tao, Liu, Renxi, Li, Yuanbo, Han, Haozhi, Liang, Xinyuan, Bao, Taoni, Deng, Zichao, Liu, Tao, Chen, Nuo, Ren, Hongxu, Zhang, Xiaoyang, Liu, Zhaoqing, Fu, Yiwei, Liu, Maochang, Li, Zhuoyuan, Wen, Tongqi, Tang, Zechen, Xu, Yong, Duan, Wenhui, Wang, Xiaoyang, Gu, Qiangqiang, Dai, Fu-Zhi, Zheng, Qijing, Zhong, Yang, Xiang, Hongjun, Gong, Xingao, Zhao, Jin, Zhang, Yuzhi, Ou, Qi, Jiang, Hong, Liu, Shi, Xu, Ben, Xu, Shenzhen, Ren, Xinguo, He, Lixin, Zhang, Linfeng, Chen, Mohan
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Materials Science Mesoscale and Nanoscale Physics
Accesso online:	Acceder al recurso
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_version_	1866912663307550720
author	Zhou, Weiqing Zheng, Daye Liu, Qianrui Lu, Denghui Liu, Yu Lin, Peize Huang, Yike Peng, Xingliang Bao, Jie J. Cai, Chun Jin, Zuxin Wu, Jing Zhang, Haochong Jin, Gan Ji, Yuyang Shen, Zhenxiong Liu, Xiaohui Sun, Liang Cao, Yu Sun, Menglin Liu, Jianchuan Chen, Tao Liu, Renxi Li, Yuanbo Han, Haozhi Liang, Xinyuan Bao, Taoni Deng, Zichao Liu, Tao Chen, Nuo Ren, Hongxu Zhang, Xiaoyang Liu, Zhaoqing Fu, Yiwei Liu, Maochang Li, Zhuoyuan Wen, Tongqi Tang, Zechen Xu, Yong Duan, Wenhui Wang, Xiaoyang Gu, Qiangqiang Dai, Fu-Zhi Zheng, Qijing Zhong, Yang Xiang, Hongjun Gong, Xingao Zhao, Jin Zhang, Yuzhi Ou, Qi Jiang, Hong Liu, Shi Xu, Ben Xu, Shenzhen Ren, Xinguo He, Lixin Zhang, Linfeng Chen, Mohan
author_facet	Zhou, Weiqing Zheng, Daye Liu, Qianrui Lu, Denghui Liu, Yu Lin, Peize Huang, Yike Peng, Xingliang Bao, Jie J. Cai, Chun Jin, Zuxin Wu, Jing Zhang, Haochong Jin, Gan Ji, Yuyang Shen, Zhenxiong Liu, Xiaohui Sun, Liang Cao, Yu Sun, Menglin Liu, Jianchuan Chen, Tao Liu, Renxi Li, Yuanbo Han, Haozhi Liang, Xinyuan Bao, Taoni Deng, Zichao Liu, Tao Chen, Nuo Ren, Hongxu Zhang, Xiaoyang Liu, Zhaoqing Fu, Yiwei Liu, Maochang Li, Zhuoyuan Wen, Tongqi Tang, Zechen Xu, Yong Duan, Wenhui Wang, Xiaoyang Gu, Qiangqiang Dai, Fu-Zhi Zheng, Qijing Zhong, Yang Xiang, Hongjun Gong, Xingao Zhao, Jin Zhang, Yuzhi Ou, Qi Jiang, Hong Liu, Shi Xu, Ben Xu, Shenzhen Ren, Xinguo He, Lixin Zhang, Linfeng Chen, Mohan
contents	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.
format	Preprint
id	arxiv_https___arxiv_org_abs_2501_08697
institution	arXiv
publishDate	2025
record_format	arxiv
spellingShingle	ABACUS: An Electronic Structure Analysis Package for the AI Era Zhou, Weiqing Zheng, Daye Liu, Qianrui Lu, Denghui Liu, Yu Lin, Peize Huang, Yike Peng, Xingliang Bao, Jie J. Cai, Chun Jin, Zuxin Wu, Jing Zhang, Haochong Jin, Gan Ji, Yuyang Shen, Zhenxiong Liu, Xiaohui Sun, Liang Cao, Yu Sun, Menglin Liu, Jianchuan Chen, Tao Liu, Renxi Li, Yuanbo Han, Haozhi Liang, Xinyuan Bao, Taoni Deng, Zichao Liu, Tao Chen, Nuo Ren, Hongxu Zhang, Xiaoyang Liu, Zhaoqing Fu, Yiwei Liu, Maochang Li, Zhuoyuan Wen, Tongqi Tang, Zechen Xu, Yong Duan, Wenhui Wang, Xiaoyang Gu, Qiangqiang Dai, Fu-Zhi Zheng, Qijing Zhong, Yang Xiang, Hongjun Gong, Xingao Zhao, Jin Zhang, Yuzhi Ou, Qi Jiang, Hong Liu, Shi Xu, Ben Xu, Shenzhen Ren, Xinguo He, Lixin Zhang, Linfeng Chen, Mohan Materials Science Mesoscale and Nanoscale Physics 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.
title	ABACUS: An Electronic Structure Analysis Package for the AI Era
topic	Materials Science Mesoscale and Nanoscale Physics
url	https://arxiv.org/abs/2501.08697