中国科学院计算技术研究所机构知识库

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限定条件	作者：Shang, Honghui    第一作者    发表日期：2020

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	Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals 期刊论文 FRONTIERS IN CHEMISTRY, 2020, 卷号: 8, 页码: 6 作者:  Shang, Honghui;  Yang, Jinlong 收藏  |  浏览/下载：19/0  |  提交时间：2021/12/01 MP2  NAO  real-space  Hartree–  Fock  periodic system
	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：50/0  |  提交时间：2020/12/10 Density-functional theory  Hartree-Fock  Hybrid functionals  Numeric atomic orbitals  Linear scaling  MPI
	Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride 期刊论文 PHYSICAL REVIEW B, 2020, 卷号: 102, 期号: 4, 页码: 9 作者:  Shen, Tong;  Zhang, Xiao-Wei;  Shang, Honghui;  Zhang, Min-Ye;  Wang, Xinqiang;  Wang, En-Ge;  Jiang, Hong;  Li, Xin-Zheng 收藏  |  浏览/下载：51/0  |  提交时间：2020/12/10
	The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 14, 页码: 2897-2906 作者:  Shang, Honghui;  Yang, Jinlong 收藏  |  浏览/下载：29/0  |  提交时间：2020/12/10
	The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package 期刊论文 INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 2020, 卷号: 34, 期号: 2, 页码: 159-168 作者:  Qin, Xinming;  Shang, Honghui;  Xu, Lei;  Hu, Wei;  Yang, Jinlong;  Li, Shigang;  Zhang, Yunquan 收藏  |  浏览/下载：45/0  |  提交时间：2020/12/10 Distributed algorithms  hybrid density-functional calculations  HONPAS package  electron repulsion integrals  parallel implementation