中国科学院计算技术研究所机构知识库

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	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：18/0  |  提交时间：2023/12/04 Quantum computing  Variational quantum eigensolver  Matrix product state  Quantum chemistry  Parallel scalability
	Many-core acceleration of the first-principles all-electron quantum perturbation calculations 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8 作者:  Shang, Honghui;  Duan, Xiaohui;  Li, Fang;  Zhang, Libo;  Xu, Zhiqian;  Liu, Kan;  Luo, Haiwen;  Ji, Yingrui;  Zhao, Wenxuan;  Xue, Wei;  Chen, Li;  Zhang, Yunquan 收藏  |  浏览/下载：44/0  |  提交时间：2021/12/01 Density-functional perturbation theory  Many-core architecture  Linear scaling  MPI  Numeric atomic orbitals
	Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 258, 页码: 11 作者:  Shang, Honghui;  Liang, WanZhen;  Zhang, Yunquan;  Yang, Jinlong 收藏  |  浏览/下载：42/0  |  提交时间：2021/12/01 Density-functional perturbation theory  Linear scaling  MPI  Numeric atomic orbitals  Density-function theory
	The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9 作者:  Shang, Honghui;  Xu, Lei;  Wu, Baodong;  Qin, Xinming;  Zhang, Yunquan;  Yang, Jinlong 收藏  |  浏览/下载：58/0  |  提交时间：2020/12/10 Density-functional theory  Hartree-Fock  Hybrid functionals  Numeric atomic orbitals  Linear scaling  MPI
	Hybrid-optimization strategy for the communication of large-scale Kinetic Monte Carlo simulation 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2017, 卷号: 211, 页码: 113-123 作者:  Wu, Baodong;  Li, Shigang;  Zhang, Yunquan;  Nie, Ningming 收藏  |  浏览/下载：51/0  |  提交时间：2019/12/12 Kinetic Monte Carlo  Communication aggregation  Shared memory  Neighborhood collectives
	Kernel optimization for short-range molecular dynamics 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2017, 卷号: 211, 页码: 31-40 作者:  Hu Changjun;  Wang Xianmeng;  Li Jianjiang;  He Xinfu;  Li Shigang;  Feng Yangde;  Yang Shaofeng;  Bai He 收藏  |  浏览/下载：63/0  |  提交时间：2019/12/12 Molecular Dynamics  OpenMP  SIMD  MIC