中国科学院计算技术研究所机构知识库

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	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：11/0  |  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：24/0  |  提交时间：2022/12/07
	Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self-Trapping in Photovoltaic Antimony Chalcogenides 期刊论文 ADVANCED SCIENCE, 2022, 页码: 9 作者:  Tao, Weijian;  Zhu, Leilei;  Li, Kanghua;  Chen, Chao;  Chen, Yuzhong;  Li, Yujie;  Li, Xufeng;  Tang, Jiang;  Shang, Honghui;  Zhu, Haiming 收藏  |  浏览/下载：29/0  |  提交时间：2022/12/07 antimony chalcogenides  carrier self-trapping  electron-phonon interaction
	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：40/0  |  提交时间：2021/12/01 Density-functional perturbation theory  Many-core architecture  Linear scaling  MPI  Numeric atomic orbitals
	Hydrogen evolution reaction on in-plane platinum and palladium dichalcogenides via single-atom doping 期刊论文 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 卷号: 46, 期号: 35, 页码: 18294-18304 作者:  Liu, Gang;  Li, Jingjing;  Dong, Chao;  Wu, Liyuan;  Liang, Dan;  Cao, Huawei;  Lu, Pengfei 收藏  |  浏览/下载：42/0  |  提交时间：2021/12/01 Density functional theory  Platinum and palladium dichalcogenides  Single-atom doping  Hydrogen evolution reaction
	Controlled synthesis and Raman study of a 2D antiferromagnetic P-type semiconductor: alpha-MnSe dagger 期刊论文 NANOSCALE, 2021, 页码: 12 作者:  Li, Ningning;  Zhu, Leilei;  Shang, Honghui;  Wang, Feng;  Zhang, Yu;  Yao, Yuyu;  Wang, Junjun;  Zhan, Xueying;  Wang, Fengmei;  He, Jun;  Wang, Zhenxing 收藏  |  浏览/下载：58/0  |  提交时间：2021/12/01
	Anharmonic Raman spectra simulation of crystals from deep neural networks 期刊论文 AIP ADVANCES, 2021, 卷号: 11, 期号: 3, 页码: 6 作者:  Shang, Honghui;  Wang, Haidi 收藏  |  浏览/下载：28/0  |  提交时间：2021/12/01
	Investigation of native defects and impurities in X-N (X = Al, Ga, In) 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 188, 页码: 9 作者:  Chen, Yingjie;  Wu, Liyuan;  Liang, Dan;  Lu, Pengfei;  Wang, Jianjun;  Chen, Jun;  Cao, Huawei;  Han, Lihong 收藏  |  浏览/下载：44/0  |  提交时间：2021/12/01 Group III nitrides  First-principles  Bulk modulus  Defect levels  Formation energies
	The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set 期刊论文 AIP ADVANCES, 2021, 卷号: 11, 期号: 1, 页码: 10 作者:  Shang, Honghui 收藏  |  浏览/下载：23/0  |  提交时间：2021/12/01
	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：38/0  |  提交时间：2021/12/01 Density-functional perturbation theory  Linear scaling  MPI  Numeric atomic orbitals  Density-function theory