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Fast and Scalable Neural Network Quantum States Method for Molecular Potential Energy Surfaces 期刊论文
IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 2025, 卷号: 36, 期号: 7, 页码: 1431-1443
作者:  Wu, Yangjun;  Cao, Wanlu;  Zhao, Jiacheng;  Shang, Honghui
收藏  |  浏览/下载：4/0  |  提交时间：2025/12/03
Artificial neural networks  Computational efficiency  Training  Wave functions  Quantum state  Computational modeling  Optimization  Electrons  Convergence  Potential energy  Quantum computational chemistry  many-body Schr & ouml  neural network quantum state  transformer based architecture  autoregressive sampling  potential energy surfaces  dinger equation  
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：13/0  |  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：64/0  |  提交时间：2024/12/06
Solving the Electronic Schr?dinger Equation by Pairing Tensor-Network State with Neural Network Quantum State 期刊论文
MATHEMATICS, 2024, 卷号: 12, 期号: 3, 页码: 16
作者:  Kan, Bowen;  Tian, Yingqi;  Xie, Daiyou;  Wu, Yangjun;  Fan, Yi;  Shang, Honghui
收藏  |  浏览/下载：42/0  |  提交时间：2024/05/20
quantum mechanics  neural network quantum state  high-performance simulations  strongly correlated materials  81-10  
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources (vol 11, 1156891, 2023) 期刊论文
FRONTIERS IN CHEMISTRY, 2023, 卷号: 11, 页码: 1
作者:  Wu, Zhikun;  Shang, Honghui;  Wu, Yangjun;  Zhang, Zhongcheng;  Liu, Ying;  Zhang, Yuyang;  Ouyang, Yucheng;  Cui, Huimin;  Feng, Xiaobing
收藏  |  浏览/下载：47/0  |  提交时间：2023/12/04
OpenCL  DFPT  GPU  optimization  heterogeneous  
OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources 期刊论文
FRONTIERS IN CHEMISTRY, 2023, 卷号: 11, 页码: 15
作者:  Wu, Zhikun;  Shang, Honghui;  Wu, Yangjun;  Zhang, Zhongcheng;  Liu, Ying;  Zhang, Yuyang;  Ouyang, Yucheng;  Cui, Huimin;  Feng, Xiaobing
收藏  |  浏览/下载：43/0  |  提交时间：2023/12/04
OpenCL  DFPT  GPU  optimization  heterogeneous  
Scaling Poisson Solvers on Many Cores via MMEwald 期刊论文
IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 2022, 卷号: 33, 期号: 8, 页码: 1888-1901
作者:  Wu, Mingchuan;  Wu, Yangjun;  Shang, Honghui;  Liu, Ying;  Cui, Huimin;  Li, Fang;  Duan, Xiaohui;  Zhang, Yunquan;  Feng, Xiaobing
收藏  |  浏览/下载：73/0  |  提交时间：2022/06/21
Optimization  Bandwidth  Supercomputers  Electric potential  Boundary conditions  Electrostatics  Silicon  Poisson solver  architecture-specific optimizations  many-core processor