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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
Exploring electron-phonon coupling using quantum computing methods 期刊论文
PHYSICA SCRIPTA, 2024, 卷号: 99, 期号: 12, 页码: 13
作者:  Zhou, Pengyu;  Shang, Honghui
收藏  |  浏览/下载：14/0  |  提交时间：2024/12/06
variational quantum algorithms  quantum equation of motion  electron-phonon interaction  
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
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：24/0  |  提交时间：2024/05/20
quantum mechanics  neural network quantum state  high-performance simulations  strongly correlated materials  81-10  
MPS-VQE: A variational quantum computational chemistry simulator with matrix product states 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2024, 卷号: 294, 页码: 9
作者:  Xu, Zhiqian;  Fan, Yi;  Guo, Chu;  Shang, Honghui
收藏  |  浏览/下载：33/0  |  提交时间：2023/12/04
Quantum computing  Variational quantum eigensolver  Matrix product state  Quantum chemistry  Parallel scalability  
Differentiable matrix product states for simulating variational quantum computational chemistry 期刊论文
QUANTUM, 2023, 卷号: 7, 页码: 15
作者:  Guo, Chu;  Fan, Yi;  Xu, Zhiqian;  Shang, Honghui
收藏  |  浏览/下载：22/0  |  提交时间：2024/05/20
Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer 期刊论文
IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 2023, 卷号: 34, 期号: 7, 页码: 1997-2010
作者:  Xu, Lei;  Shang, Honghui;  Chen, Xin;  Zhang, Yunquan;  Wang, Lifang;  Gao, Xingyu;  Song, Haifeng
收藏  |  浏览/下载：33/0  |  提交时间：2023/12/04
Metals  Computational modeling  Monte Carlo methods  Kinetic theory  Aging  Steel  Silicon  Atomic kinetic Monte Carlo  many-core processor  scalability  
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：33/0  |  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：28/0  |  提交时间：2023/12/04
OpenCL  DFPT  GPU  optimization  heterogeneous  
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