中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
机构
计算技术研究所 [4]
采集方式
OAI收割 [4]
内容类型
期刊论文 [4]
发表日期
2021 [2]
2020 [2]
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Many-core acceleration of the first-principles all-electron quantum perturbation calculations
期刊论文
OAI收割
COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8
作者:
Shang, Honghui
  |  
收藏
  |  
浏览/下载:36/0
  |  
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
OAI收割
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:24/0
  |  
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
OAI收割
COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9
作者:
Shang, Honghui
;
Xu, Lei
;
Wu, Baodong
;
Qin, Xinming
;
Zhang, Yunquan
  |  
收藏
  |  
浏览/下载:38/0
  |  
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
OAI收割
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:10/0
  |  
提交时间:2020/12/10