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计算技术研究所 [7]
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期刊论文 [18]
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Capturing the Electron-Phonon Renormalization in Molecules from First-Principles
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 卷号: 125, 期号: 12, 页码: 2682-2689
作者:
Shang, Honghui
;
Yang, Jinlong
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2021/12/01
Assessment of the Mass Factor for the Electron-Phonon Coupling in Solids
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 卷号: 125, 期号: 11, 页码: 6479-6485
作者:
Shang, Honghui
;
Zhao, Jin
;
Yang, Jinlong
收藏
  |  
浏览/下载:12/0
  |  
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
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  |  
浏览/下载:188/0
  |  
提交时间:2021/12/01
Density-functional perturbation theory
Linear scaling
MPI
Numeric atomic orbitals
Density-function theory
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:4/0
  |  
提交时间:2021/12/01
MP2
NAO
real-space
Hartree–
Fock
periodic system
Impact of ozone pollution on nitrogen fertilization management during maize (Zea mays L.) production
期刊论文
ENVIRONMENTAL POLLUTION, 2020, 卷号: 266, 页码: 1-9
作者:
Peng, Jinlong
;
Xu, Yansen
;
Shang, Bo
;
Qu, Laiye
;
Feng, Zhaozhong
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2021/08/31
Maize
Ozone
Nitrogen
Grain yield
Optimum nitrogen application rate
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
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  |  
浏览/下载:10/0
  |  
提交时间:2020/12/10
Density-functional theory
Hartree-Fock
Hybrid functionals
Numeric atomic orbitals
Linear scaling
MPI
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
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  |  
浏览/下载:2/0
  |  
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
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2020/12/10
Distributed algorithms
hybrid density-functional calculations
HONPAS package
electron repulsion integrals
parallel implementation
Effects of ozone on maize (Zea mays L.) photosynthetic physiology, biomass and yield components based on exposure- and flux-response relationships
期刊论文
ENVIRONMENTAL POLLUTION, 2020, 卷号: 256, 页码: 1-10
作者:
Peng, Jinlong
;
Shang, Bo
;
Xu, Yansen
;
Feng, Zhaozhong
;
Calatayud, Vicent
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2021/08/31
Maize
Ozone sensitivity
Flux-response relationships
Critical levels
Developmental stages
Ozone exposure- and flux-yield response relationships for maize
期刊论文
ENVIRONMENTAL POLLUTION, 2019, 卷号: 252, 页码: 1-7
作者:
Peng, Jinlong
;
Shang, Bo
;
Xu, Yansen
;
Feng, Zhaozhong
;
Pleijel, Hakan
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2020/09/09
Ozone uptake
Yield
Flux-response relationship
Critical level
Maize
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