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DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 卷号: 21, 期号: 9, 页码: 4375-4385
作者:  Zeng, Jinzhe;  Zhang, Duo;  Peng, Anyang;  Zhang, Xiangyu;  He, Sensen;  Wang, Yan;  Liu, Xinzijian;  Bi, Hangrui;  Li, Yifan;  Cai, Chun;  Zhang, Chengqian;  Du, Yiming;  Zhu, Jia-Xin;  Mo, Pinghui;  Huang, Zhengtao;  Zeng, Qiyu;  Shi, Shaochen;  Qin, Xuejian;  Yu, Zhaoxi;  Luo, Chenxing;  Ding, Ye;  Liu, Yun-Pei;  Shi, Ruosong;  Wang, Zhenyu;  Bore, Sigbjorn Loland;  Chang, Junhan;  Deng, Zhe;  Ding, Zhaohan;  Han, Siyuan;  Jiang, Wanrun;  Ke, Guolin;  Liu, Zhaoqing;  Lu, Denghui;  Muraoka, Koki;  Oliaei, Hananeh;  Singh, Anurag Kumar;  Que, Haohui;  Xu, Weihong;  Xu, Zhangmancang;  Zhuang, Yong-Bin;  Dai, Jiayu;  Giese, Timothy J.;  Jia, Weile;  Xu, Ben;  York, Darrin M.;  Zhang, Linfeng;  Wang, Han
收藏  |  浏览/下载：5/0  |  提交时间：2025/06/25
Bridging the Gap between Transformer-Based Neural Networks and Tensor Networks for Quantum Chemistry 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 页码: 14
作者:  Kan, Bowen;  Tian, Yingqi;  Wu, Yangjun;  Zhang, Yunquan;  Shang, Honghui
收藏  |  浏览/下载：2/0  |  提交时间：2025/06/25
Accurate Calculation of Interatomic Forces with Neural Networks Based on a Generative Transformer Architecture 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 页码: 10
作者:  Lai, Juntao;  Kan, Bowen;  Wu, Yangjun;  Fu, Qiang;  Shang, Honghui;  Li, Zhenyu;  Yang, Jinlong
收藏  |  浏览/下载：24/0  |  提交时间：2024/12/06
Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 卷号: 20, 期号: 2, 页码: 775-786
作者:  Xiang, Chunyang;  Jia, Weile;  Fang, Wei-Hai;  Li, Zhendong
收藏  |  浏览/下载：24/0  |  提交时间：2024/05/20
Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 页码: 15
作者:  Tahir, Muhammad N.;  Zhu, Tong;  Shang, Honghui;  Li, Jia;  Blum, Volker;  Ren, Xinguo
收藏  |  浏览/下载：46/0  |  提交时间：2022/12/07