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On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2023, 卷号: 472, 页码: 22
作者:
Hu, Guanghui
;
Xie, Hehu
;
Xu, Fei
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2023/02/07
Kohn-Sham equation
Multilevel correction method
Finite element method
Separately handing nonlinear terms
Parallel computing
A multilevel correction adaptive finite element method for Kohn-Sham equation
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 卷号: 355, 页码: 436-449
作者:
Hu, Guanghui
;
Xie, Hehu
;
Xu, Fei
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  |  
浏览/下载:25/0
  |  
提交时间:2018/07/30
Density functional theory
Kohn-Sham equation
Multilevel correction
Adaptive finite element method
A multilevel correction adaptive finite element method for Kohn-Sham equation
期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 卷号: 355, 页码: 436
作者:
Hu, Guanghui
;
Xie, Hehu
;
Xu, Fei
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/12/31
A singularity-based eigenfunction decomposition for Kohn-Sham equations
期刊论文
SCIENCE CHINA-MATHEMATICS, 2016, 卷号: 59, 期号: 8, 页码: 1623-1634
作者:
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  |  
浏览/下载:15/0
  |  
提交时间:2018/07/30
decomposition
eigenfunction
Kohn-Sham equation
full-potential
regularity
singularity
ON THE ANALYSIS OF THE DISCRETIZED KOHN-SHAM DENSITY FUNCTIONAL THEORY
期刊论文
SIAM JOURNAL ON NUMERICAL ANALYSIS, 2015, 卷号: 53, 期号: 4, 页码: 1758-1785
作者:
Liu, Xin
;
Wen, Zaiwen
;
Wang, Xiao
;
Ulbrich, Michael
;
Yuan, Yaxiang
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  |  
浏览/下载:15/0
  |  
提交时间:2018/07/30
Kohn-Sham total energy minimization
Kohn-Sham equation
self-consistent field iteration
nonlinear eigenvalue problem
Quantum hydrodynamic model of density functional theory
其他
2013-01-01
Cai, Zhenning
;
Fan, Yuwei
;
Li, Ruo
;
Lu, Tiao
;
Yao, Wenqi
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
Density functional theory
Wigner equation
Moment closure
Quantum hydrodynamics
REGULARIZED MOMENT METHOD
ELECTRON-GAS
CORRELATION-ENERGY
GROUND-STATE
THERMODYNAMICS
REPRESENTATION
ACCURATE
SYSTEMS
PHYSICS
ATOM
Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
其他
2013-01-01
Lin, Lin
;
Shao, Sihong
;
Weinan, E.
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  |  
浏览/下载:6/0
  |  
提交时间:2015/11/11
Relativistic density functional theory
Dirac-Kohn-Sham equations
Spin-orbit coupling
Iterative methods
LOBPCG-F
Variational collapse
Spectral pollution
ELECTRONIC-STRUCTURE CALCULATIONS
TOTAL-ENERGY CALCULATIONS
GAUSSIAN-BASIS SET
MOLECULAR-DYNAMICS
FOCK CALCULATIONS
KINETIC BALANCE
SYSTEMS
EQUATION
GAS
PSEUDOPOTENTIALS
Exact two-component relativistic theory for NMR parameters: General formulation and pilot application
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 137, 期号: 17
作者:
Sun, Qiming
;
Xiao, Yunlong
;
Liu, Wenjian
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  |  
浏览/下载:15/0
  |  
提交时间:2019/04/09
Diamagnetism
Magnetisation
Nuclear Magnetic Resonance
Paramagnetism
Perturbation Theory
Relativistic Corrections
Exact two-component relativistic theory for NMR parameters: General formulation and pilot application
期刊论文
journal of chemical physics, 2012
Sun, Qiming
;
Xiao, Yunlong
;
Liu, Wenjian
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  |  
浏览/下载:4/0
  |  
提交时间:2015/11/12
diamagnetism
magnetisation
nuclear magnetic resonance
paramagnetism
perturbation theory
relativistic corrections
NUCLEAR MAGNETIC SHIELDINGS
DENSITY-FUNCTIONAL CALCULATIONS
NO-PAIR EQUATION
REGULAR APPROXIMATION
QUANTUM-CHEMISTRY
PROJECTION OPERATORS
PROGRAM PACKAGE
BASIS-SETS
ORDER
ENERGY
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2010, 卷号: 133, 期号: 6
作者:
Li, Zhendong
;
Liu, Wenjian
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  |  
浏览/下载:13/0
  |  
提交时间:2019/04/09
Configuration Interactions
Density Functional Theory
Excited States
Mathematical Operators
Rpa Calculations
Tensors
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